药物设计学

药物设计学

1007Z1-药物设计学
070303-有机化学

药物设计
民族药

1995-09--1998-04   中科院上海药物研究所   博士学位
1986-09--1988-07   苏州大学化学系   硕士学位
1979-09--1983-07   扬州大学化学化工学院   学士学位

   

2009-04~现在, 中科院上海药物研究所, 药物发现与设计中心主任
2004-07~现在, 中科院上海药物研究所, 研究员、博士生导师
1998-05~2004-07,新加坡理工学院生命科学技术中心, 讲师
1989-08~1995-08,扬州大学农学院, 助教、讲师
1983-08~1986-08,扬州大学农学院, 助教

2020-01-01-今,中国药学会药物化学专业委员会, 委员
2020-01-01-今,Frontiers in Molecular Biosciences(Board of Biological Modeling and Simulation), 副主编
2018-01-01-今,Journal of Chemical Information and Modeling, 编委
2017-01-01-今,Editorial Advisory Board, J. Med. Chem., Member
2016-03-01-今,Scientific Consultant, UCB Pharma,
2015-01-01-今,《药学学报》, 编委
2014-07-01-今,中国化学会计算机化学专业委员会, 副主任委员
2013-10-01-今,《Future Medicinal Chemistry》, 编委

药物设计学
分子模拟与药物设计
药物分子设计系列讲座
分子模拟及药物设计

   

（1） Design and synthesis of cantharidin derivative DCZ5418 as a TRIP13 inhibitor with anti-multiple myeloma activity in vitro and in vivo, BIOORGANIC & MEDICINAL CHEMISTRY LETTERS, 2024, 第 16 作者  通讯作者
（2） Dimeric cation-cation aggregates stabilized by 2Ch-2N chalcogen bonds: crystallographic and theoretical evidences, Chem. Phys, 2023, 第 6 作者
（3） Preferred microenvironments of halogen bonds and hydrogen bonds revealed using statistics and QM/MM calculation studies, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2023, 第 5 作者  通讯作者
（4） TI17, a novel compound, exerts anti-MM activity by impairing Trip13 function of DSBs repair and enhancing DNA damage, Cancer Med, 2023, 
（5） Development of a Novel 18F-Labeled Probe for PET Imaging of Estrogen Receptor beta, JOURNAL OF MEDICINAL CHEMISTRY, 2023, 第 11 作者
（6） Aberrant activation of TRIP13-EZH2 signaling axis promotes stemness and therapy resistance in multiple myeloma, LEUKEMIA, 2023, 第 23 作者
（7） 红景天苷通过抑制TNF-α/NF-κB通路改善C2C12细胞萎缩的研究, Study on Salidroside Improving C2C12 Cell Atrophy by Inhibiting TNF-��/NF-��B Pathway, 中国中医基础医学杂志, 2023, 第 7 作者
（8） Preventive and therapeutic benefits of nelfinavir in rhesus macaques and human beings infected with SARS-CoV-2, Preventive and therapeutic benefits of nelfinavir in rhesus macaques and human beings infected with SARS-CoV-2, SIGNAL TRANSDUCTION AND TARGETED THERAPY, 2023, 第 31 作者  通讯作者
（9） Three new feruloyl glucuronopyranosyl glycerols from Eriocaulon buergerianum with their anti-fibrotic effects on hepatic stellate cells, NATURAL PRODUCT RESEARCH, 2023, 第 9 作者  通讯作者
（10） A novel alkaloid compound, DCZ0358, exerts significant antitumor activity in bortezomib-resistant multiple myeloma cells through inhibition of JAK2/STAT3 pathway, Acta Biochimica et Biophysica Sinica, 2023, 第 16 作者  通讯作者
（11） Molecular dynamics study on the behavior and binding mechanism of target protein Transgelin-2 with its agonist TSG12 for anti-asthma drug discovery, Comput. Biol. Med., 2023, 
（12） Molecular mechanism by which RRM2-inhibitor (cholagogue osalmid) plus bafilomycin A1 cause autophagic cell death in multiple myeloma, Arch. Biochem. Biophys, 2023, 
（13） The novel norcantharidin derivative DCZ5417 suppresses multiple myeloma progression by targeting the TRIP13���MAPK���YWHAE signaling pathway, J. Transl. Med, 2023, 
（14） Design, synthesis and biological evaluation of salicylanilides as novel allosteric inhibitors of human pancreatic lipase, Biorg. Med. Chem, 2023, 
（15） Discovery of zolinium TSG1180 as a novel agonist of transgelin-2 for treating asthma, Biomed Pharmacother, 2023, 
（16） D3CARP: a comprehensive platform with multiple-conformation based docking, ligand similarity search and deep learning approaches for target prediction and virtual screening, Comput. Biol. Med., 2023, 
（17） Design, synthesis and biological evaluation of chalcone derivatives as potent and orally active hCYP3A4 inhibitors, Bioorg Med Chem Lett, 2023, 
（18） Halogen Bonds Exist between Noncovalent Ligands and Natural Nucleic Acids, JOURNAL OF MEDICINAL CHEMISTRY, 2022, 第 5 作者  通讯作者
（19） Halogen Bonds Exist between Noncovalent Ligands and Natural Nucleic Acids br, JOURNAL OF MEDICINAL CHEMISTRY, 2022, 第 5 作者  通讯作者
（20） D3PM: a comprehensive database for protein motions ranging from residue to domain, BMC BIOINFORMATICS, 2022, 第 7 作者  通讯作者
（21） SARS-CoV-2 Omicron RBD shows weaker binding affinity than the currently dominant Delta variant to human ACE2, SARS-CoV-2 Omicron RBD shows weaker binding affinity than the currently dominant Delta variant to human ACE2, SIGNAL TRANSDUCTION AND TARGETED THERAPY, 2022, 第 9 作者  通讯作者
（22） D3AI-Spike: A deep learning platform for predicting binding affinity between SARS-CoV-2 spike receptor binding domain with multiple amino acid mutations and human angiotensin-converting enzyme 2, COMPUTERS IN BIOLOGY AND MEDICINE, 2022, 第 8 作者  通讯作者
（23） CoVac501, a self-adjuvanting peptide vaccine conjugated with TLR7 agonists, against SARS-CoV-2 induces protective immunity, CELL DISCOVERY, 2022, 第 9 作者
（24） 毛裂蜂斗菜中的1个新的倍半萜化合物, A new sesquiterpenoid from Petasites tricholobus, 中草药, 2022, 第 5 作者
（25） Predicting spike protein NTD mutations of SARS-CoV-2 causing immune evasion by molecular dynamics simulations, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2022, 第 8 作者  通讯作者
（26） Distal mutation V486M disrupts the catalytic activity of DPP4 by affecting the flap of the propeller domain, Distal mutation V486M disrupts the catalytic activity of DPP4 by affecting the flap of the propeller domain, ACTA PHARMACOLOGICA SINICA, 2022, 第 7 作者  通讯作者
（27） 副本交换分子动力学, Replica Exchange Molecular Dynamics, 化学进展, 2022, 第 4 作者
（28） Chemo- and Site-Selective Lysine Modification of Peptides and Proteins under Native Conditions Using the Water-Soluble Zolinium, JOURNAL OF MEDICINAL CHEMISTRY, 2022, 第 18 作者  通讯作者
（29） Exploring the Binding Affinity and Mechanism between ACE2 and the Trimers of Delta and Omicron Spike Proteins by Molecular Dynamics Simulation and Bioassay, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2022, 第 8 作者  通讯作者
（30） 谷精草中1个新的黄酮苷类化合物, A new flavone glycoside from Eriocaulon buergerianum, 药学学报, 2022, 第 3 作者
（31） Exploring the immune evasion of SARS-CoV-2 variant harboring E484K by molecular dynamics simulations, BRIEFINGS IN BIOINFORMATICS, 2022, 第 7 作者  通讯作者
（32） Structural basis for the Mg2+ recognition and regulation of the CorC Mg2+ transporter, SCIENCE ADVANCES, 2021, 第 5 作者
（33） Ligand-based approach for predicting drug targets and for virtual screening against COVID-19, BRIEFINGS IN BIOINFORMATICS, 2021, 第 9 作者  通讯作者
（34） 密蒙花中的1个新的环烯醚萜苷类化合物, A new iridoid glycoside from Buddleja officinalis, 中草药, 2021, 第 7 作者
（35） Anti-DLBCL efficacy of DCZ0825 in vitro and in vivo:involvement of the PI3K‒AKT‒mTOR/JNK pathway, Anti-DLBCL efficacy of DCZ0825 in vitro and in vivo: involvement of the PI3K-AKT-mTOR/JNK pathway, ACTA BIOCHIMICA ET BIOPHYSICA SINICA, 2021, 第 15 作者  通讯作者
（36） A novel phosphoramide compound, DCZ0805, shows potent anti-myeloma activity via the NF-kappa B pathway, CANCER CELL INTERNATIONAL, 2021, 第 16 作者  通讯作者
（37） Discovery of chiral N-2���-aryletheryl-1���-alkoxy-ethyl substituted arylisoquinolones with anti-inflammatory activity from the nucleophilic addition reactions of the thiophenols and oxazolinium, EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, 2021, 第 13 作者  通讯作者
（38） Identification and mechanistic analysis of an inhibitor of the CorC Mg2+ transporter, ISCIENCE, 2021, 第 7 作者
（39） Increasing the Sampling Efficiency of Protein Conformational Change by Combining a Modified Replica Exchange Molecular Dynamics and Normal Mode Analysis, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2021, 第 5 作者  通讯作者
（40） D3DistalMutation: a Database to Explore the Effect of Distal Mutations on Enzyme Activity, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2021, 第 7 作者  通讯作者
（41） Halogen Bonding: From Fundamentals to Applications, CHEMPLUSCHEM, 2021, 第 3 作者  通讯作者
（42） 密蒙花中1个新的己烯醇苷类化合物, A new hexenol glycoside from Buddleja officinalis, 中国中药杂志, 2021, 第 8 作者
（43） Distal mutation V486M disrupts the catalytic activity of DPP4 by affecting the flap of the propeller domain, ACTA PHARMACOLOGICA SINICA, 2021, 第 7 作者
（44） Synthesis and Structure-Activity Relationships of 3-Arylisoquinolone Analogues as Highly Specific hCES2A Inhibitors, CHEMMEDCHEM, 2021, 第 12 作者
（45） One step stereoselective synthesis of oxazoline-fused saccharides and their conversion into the corresponding 1,2-cis glycosylamines bearing various protected groups, ORGANIC & BIOMOLECULAR CHEMISTRY, 2021, 第 10 作者  通讯作者
（46） Glycolysis is suppressed by DCZ0801-induced inactivation of the Akt/mTOR pathway in Multiple Myeloma, JOURNAL OF CANCER, 2020, 第 16 作者  通讯作者
（47） Computational Insights into the Conformational Accessibility and Binding Strength of SARS-CoV-2 Spike Protein to Human Angiotensin-Converting Enzyme 2, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2020, 第 9 作者  通讯作者
（48） Alopecines A���E, five chloro-containing matrine-type alkaloids with immunosuppressive activities from the seeds of Sophora alopecuroides, BIOORGANIC CHEMISTRY, 2020, 第 8 作者
（49） Exploring Conformational Change of Adenylate Kinase by Replica Exchange Molecular Dynamic Simulation, BIOPHYSICAL JOURNAL, 2020, 第 9 作者  通讯作者
（50） Discovery of New and Potent InhA Inhibitors as Antituberculosis Agents: Structure-Based Virtual Screening Validated by Biological Assays and X-ray Crystallography, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2020, 第 21 作者
（51） Phenols and gamma-Lactams from the Aerial Part ofPseudolysimachion linariifoliumsubsp.dilatatum, CHEMISTRY & BIODIVERSITY, 2020, 第 7 作者
（52） Substitution Effect of the Trifluoromethyl Group on the Bioactivity in Medicinal Chemistry: Statistical Analysis and Energy Calculations, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2020, 第 6 作者  通讯作者
（53） A novel silicone derivative of natural osalmid(DCZ0858)induces apoptosis and cell cycle arrest in diffuse large B-cell lymphoma via the JAK2/STAT3 pathway, A novel silicone derivative of natural osalmid (DCZ0858) induces apoptosis and cell cycle arrest in diffuse large B-cell lymphoma via the JAK2/STAT3 pathway, SIGNAL TRANSDUCTION AND TARGETED THERAPY, 2020, 第 17 作者  通讯作者
（54） A novel phosphoramide compound, DCZ0847, displays in vitro and in vivo anti-myeloma activity, alone or in combination with bortezomib, CANCER LETTERS, 2020, 第 17 作者  通讯作者
（55） 抗致病性冠状病毒活性化合物及其潜在靶标蛋白研究进展, Research progress on active compounds against pathogenic coronaviruses and their potential target proteins, 药学学报, 2020, 第 9 作者
（56） Mass spectrometry detection of LiN 12 + cluster and theoretical investigation of its structures and stability, CHEMICAL PHYSICS LETTERS, 2020, 第 6 作者  通讯作者
（57） DCZ3301, an aryl-guanidino agent, inhibits ocular neovascularization via PI3K/AKT and ERK1/2 signaling pathways, EXPERIMENTAL EYE RESEARCH, 2020, 第 8 作者  通讯作者
（58） Four undescribed sulfur-containing indole alkaloids with nitric oxide inhibitory activities from Isatis tinctoria L. roots, PHYTOCHEMISTRY, 2020, 第 5 作者
（59） 源自针灸的靶标发现之科学路径：以针刺防治哮喘为例, Scientific pipelines for target discovery originating from acupuncture: Taking acupuncture for asthma as an example, 科学通报, 2020, 第 3 作者
（60） A novel M phase blocker, DCZ3301 enhances the sensitivity of bortezomib in resistant multiple myeloma through DNA damage and mitotic catastrophe, JOURNAL OF EXPERIMENTAL & CLINICAL CANCER RESEARCH, 2020, 第 18 作者  通讯作者
（61） Unveiling conformational dynamics changes of H-Ras induced by mutations based on accelerated molecular dynamics, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2020, 第 4 作者  通讯作者
（62） Bisindole alkaloids with nitric oxide inhibitory activities from an alcohol extract of the Isatis indigotica roots, FITOTERAPIA, 2020, 第 5 作者
（63） Accurate prediction of relative binding affinities of a series of HIV-1 protease inhibitors using semi-empirical quantum mechanical charge, JOURNAL OF COMPUTATIONAL CHEMISTRY, 2020, 第 5 作者  通讯作者
（64） Interaction Nature and Computational Methods for Halogen Bonding: A Perspective, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2020, 第 3 作者  通讯作者
（65） Two new flavonoid glycosides isolated from the fruits of Catalpa ovata, PHARMACOGNOSY MAGAZINE, 2020, 第 3 作者
（66） Novel cyclophosphamide of natural products osalmide and pterostilbene induces cytotoxicity and cell cycle arrest in diffuse large B-cell lymphoma cells, Novel cyclophosphamide of natural products osalmide and pterostilbene induces cytotoxicity and cell cycle arrest in diffuse large B-cell lymphoma cells, Acta Biochimica et Biophysica Sinica, 2020, 第 16 作者  通讯作者
（67） D3Targets-2019-nCoV: a webserver for predicting drug targets and for multi-target and multi-site based virtual screening against COVID-19, D3Targets-2019-nCoV: a webserver for predicting drug targets and for multi-target and multi-site based virtual screening against COVID-19, ACTA PHARMACEUTICA SINICA B, 2020, 第 9 作者  通讯作者
（68） Computational study of the substituent effect of halogenated fused-ring heteroaromatics on halogen bonding, JOURNAL OF MOLECULAR MODELING, 2020, 第 9 作者  通讯作者
（69） High-Scalable Collaborated Parallel Framework for Large-Scale Molecular Dynamic Simulation on Tianhe-2 Supercomputer, IEEE-ACM TRANSACTIONS ON COMPUTATIONAL BIOLOGY AND BIOINFORMATICS, 2020, 第 10 作者
（70） Antitumor effects of rafoxanide in diffuse large B cell lymphoma via the PTEN/PI3K/Akt and JNK/c-Jun pathways, LIFE SCIENCES, 2020, 第 15 作者  通讯作者
（71） A Small-Molecule Inhibitor Targeting TRIP13 Suppresses Multiple Myeloma Progression, CANCERRESEARCH, 2020, 第 24 作者
（72） Ligand binding effects on the activation of the EGFR extracellular domain, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2019, 第 2 作者
（73） Discovery of dihydrooxazolo2,3-aisoquinoliniums as highly specific inhibitors of hCE2, RSC ADVANCES, 2019, 第 11 作者  通讯作者
（74） Metal-free quinolylation of the primary amino groups of amino acid derivatives and peptides with dihydrooxazolo3,2-aquinoliniums, GREEN CHEMISTRY, 2019, 第 15 作者  通讯作者
（75） Selective enhanced sampling in dihedral energy facilitates overcoming the dihedral energy increase in protein folding and accelerates the searching for protein native structure, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2019, 第 3 作者
（76） Corrigendum to "From hit to lead: Structure-based discovery of naphthalene-1-sulfonamide derivatives as potent and selective inhibitors of fatty acid binding protein 4" Ejmech 154 (2018) 44���59, EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, 2019, 第 10 作者
（77） Nonnative contact effects in protein folding, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2019, 第 2 作者
（78） Baicalin relaxes vascular smooth muscle and lowers blood pressure in spontaneously hypertensive rats, BIOMEDICINE & PHARMACOTHERAPY, 2019, 第 5 作者
（79） Coxsackievirus A10 atomic structure facilitating the discovery of a broad-spectrum inhibitor against human enteroviruses, CELL DISCOVERY, 2019, 第 12 作者
（80） DCZ0801, a novel compound, induces cell apoptosis and cell cycle arrest via MAPK pathway in multiple myeloma, Acta Biochimica et Biophysica Sinica, 2019, 第 18 作者  通讯作者
（81） From hit to lead: Structure-based discovery of naphthalene-1-sulfonamide derivatives as potent and selective inhibitors of fatty acid binding protein 4 (vol 154, pg 44, 2018), EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, 2019, 第 10 作者  通讯作者
（82） Conformation ofthe Macrocyclic Drug Lorlatinib inPolar and Nonpolar Environments: A MD Simulation and NMR Study, ACS OMEGA, 2019, 第 8 作者  通讯作者
（83） Rafoxanide, an organohalogen drug, triggers apoptosis and cell cycle arrest in multiple myeloma by enhancing DNA damage responses and suppressing the p38 MAPK pathway, CANCER LETTERS, 2019, 第 18 作者  通讯作者
（84） Pharmacokinetics-driven optimization of 4(3h)-pyrimidinones as phosphodiesterase type 5 inhibitors leading to tpn171, a clinical candidate for the treatment of pulmonary arterial hypertension, JOURNAL OF MEDICINAL CHEMISTRY, 2019, 第 19 作者
（85） Deciphering molecular mechanism behind conformational change of the Sao Paolo metallo-beta-lactamase 1 by using enhanced sampling, JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2019, 第 6 作者  通讯作者
（86） Halogen bonding in differently charged complexes: basic profile, essential interaction terms and intrinsic sigma-hole, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2019, 第 7 作者  通讯作者
（87） Molecular Mechanism of Binding Selectivity of Inhibitors toward BACE1 and BACE2 Revealed by Multiple Short Molecular Dynamics Simulations and Free-Energy Predictions, ACS CHEMICAL NEUROSCIENCE, 2019, 第 6 作者  通讯作者
（88） 木樨草素-7-二葡萄糖醛苷抗异丙肾上腺素诱导心肌损伤作用研究, Study on Effect of Luteolin-7-Diglucoside on Myocardial Injury Induced by Isoproterenol, 中医学报, 2019, 第 4 作者
（89） Design, Synthesis and Pharmacological Evaluation of Novel Hsp90N���terminal Inhibitors Without Induction of Heat Shock Response, CHEMISTRYOPEN, 2019, 第 13 作者  通讯作者
（90） Different structures of berberine and five other protoberberine alkaloids that affect P-glycoprotein-mediated efflux capacity, differentstructuresofberberineandfiveotherprotoberberinealkaloidsthataffectpglycoproteinmediatedeffluxcapacity, ACTA PHARMACOLOGICA SINICA, 2019, 第 7 作者  通讯作者
（91） Celamonols A-D, four triterpenoid and catechin conjugates with immunosuppressive activities from the stems of Celastrus monospermus, ORGANIC CHEMISTRY FRONTIERS, 2019, 第 8 作者  通讯作者
（92） Flueggenoids A - E, new dinorditerpenoids from Flueggea virosa, FITOTERAPIA, 2019, 第 6 作者
（93） D3Pockets: A Method and Web Server for Systematic Analysis of Protein Pocket Dynamics, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2019, 第 8 作者  通讯作者
（94） Lignans from Isatis indigotica roots and their inhibitory effects on nitric oxide production, FITOTERAPIA, 2019, 第 5 作者
（95） Underestimated Noncovalent Interactions in Protein Data Bank, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2019, 第 4 作者  通讯作者
（96） New NO production inhibitors from Hyssopus cuspidatus in LPS-induced RAW264.7 cells, PHYTOCHEMISTRY LETTERS, 2019, 第 8 作者
（97） DCZ0814 induces apoptosis and G0/G1 phase cell cycle arrest in myeloma by dual inhibition of mTORC1/2, CANCER MANAGEMENT AND RESEARCH, 2019, 第 14 作者  通讯作者
（98） A New Sesquiterpenoid from Chrysanthemum indicum, CHEMISTRY OF NATURAL COMPOUNDS, 2019, 第 8 作者
（99） Improving the accuracy of predicting protein-ligand binding-free energy with semiempirical quantum chemistry charge, FUTURE MEDICINAL CHEMISTRY, 2019, 第 10 作者  通讯作者
（100） Alkaloids with Nitric Oxide Inhibitory Activities from the Roots of Isatis tinctoria, MOLECULES, 2019, 第 6 作者
（101） Mechanism of Reductive Metabolism and Chiral Inversion of Proton Pump Inhibitors, DRUG METABOLISM AND DISPOSITION, 2019, 第 4 作者
（102） Exploring the Ligand Binding/Unbinding Pathway by Selectively Enhanced Sampling of Ligand in a Protein-Ligand Complex, JOURNAL OF PHYSICAL CHEMISTRY B, 2019, 第 2 作者
（103） Halogen bond and its application in drug design, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2019, 第 2 作者
（104） Exploring binding mechanisms of VEGFR2 with three drugs lenvatinib, sorafenib, and sunitinib by molecular dynamics simulation and free energy calculation, CHEMICAL BIOLOGY & DRUG DESIGN, 2019, 第 7 作者
（105） Structural evolution of LiNn+ (n=2, 4, 6, 8, and 10) clusters: mass spectrometry and theoretical calculations, RSC ADVANCES, 2019, 第 8 作者  通讯作者
（106） Mass Spectrometry and Theoretical Investigation of VNn+ (n=8, 9, and 10) Clusters, JOURNAL OF PHYSICAL CHEMISTRY A, 2018, 第 7 作者  通讯作者
（107） Sarinfacetamides A and B, Nitrogenous Diterpenoids with Tricyclo6.3.1.0(1,5)dodecane Scaffold from the South China Sea Soft Coral Sareophyton infundibuliforme, ORGANIC LETTERS, 2018, 第 8 作者
（108） Rh(III)-catalyzed Redox-Neutral Unsymmetrical C-H Alkylation and Amidation Reactions of N-Phenoxyacetamides, J. Am. Chem. Soc, 2018, 第 1 作者  通讯作者
（109） Targeting the PI3K/Akt/mTOR signaling pathway by pterostilbene attenuates mantle cell lymphoma progression, Acta Biochimica et Biophysica Sinica, 2018, 第 17 作者  通讯作者
（110） Exploring molecular mechanism of allosteric inhibitor to relieve drug resistance of multiple mutations in HIV-1 protease by enhanced conformational sampling, PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, 2018, 第 4 作者  通讯作者
（111） DCZ3301, a novel aryl-guanidino inhibitor, induces cell apoptosis and cell cycle arrest via suppressing the PI3K/AKT pathway in T-cell leukemia/lymphoma, DCZ3301, a novel aryl-guanidino inhibitor, induces cell apoptosis and cell cycle arrest via suppressing the PI3K/AKT pathway in T-cell leukemia/lymphoma, 生物化学与生物物理学报：英文版, 2018, 第 13 作者
（112） Rh(III)-Catalyzed Redox-Neutral Unsymmetrical C-H Alkylation and Amidation Reactions of &ITN&IT-Phenoxyacetamides, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2018, 第 4 作者  通讯作者
（113） Experimental and theoretical studies on rhodium-catalyzed direct CsbndH benzoxylation reaction, TETRAHEDRON LETTERS, 2018, 第 4 作者
（114） Targeting the PI3K/Akt/mTOR signaling pathway by pterostilbene attenuates mantle cell lymphoma progression, Targeting the PI3K/Akt/mTOR signaling pathway by pterostilbene attenuates mantle cell lymphoma progression, 生物化学与生物物理学报：英文版, 2018, 第 17 作者
（115） The effects of implicit modeling of nonpolar solvation on protein folding simulations, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2018, 第 2 作者
（116） Dihydrocelastrol exerts potent antitumor activity in mantle cell lymphoma cells via dual inhibition of mTORC1 and mTORC2, INTERNATIONAL JOURNAL OF ONCOLOGY, 2018, 第 16 作者  通讯作者
（117） From hit to lead: Structure-based discovery of naphthalene-1-sulfonamide derivatives as potent and selective inhibitors of fatty acid binding protein 4, EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, 2018, 第 10 作者  通讯作者
（118） DCZ3301, a novel aryl-guanidino inhibitor, induces cell apoptosis and cell cycle arrest via suppressing the PI3K/AKT pathway in T-cell leukemia/lymphoma, Acta Biochimica et Biophysica Sinica, 2018, 第 13 作者  通讯作者
（119） Computational insights into the subtype selectivity and ＂message-address-efficacy＂ mechanisms of opioid receptors through JDTic binding and unbinding, Computational insights into the subtype selectivity and ���message-address-efficacy��� mechanisms of opioid receptors through JDTic binding and unbinding, ACTA PHARMACOLOGICA SINICA, 2018, 第 5 作者
（120） Transgelin-2 as a therapeutic target for asthmatic pulmonary resistance, SCIENCE TRANSLATIONAL MEDICINE, 2018, 第 14 作者
（121） Dual inhibition of mTORC1/2 by DCZ0358 induces cytotoxicity in multiple myeloma and overcomes the protective effect of the bone marrow microenvironment, CANCER LETTERS, 2018, 第 17 作者  通讯作者
（122） Fluorescent Imaging of beta-Amyloid Using BODIPY Based Near-Infrared Off-On Fluorescent Probe, BIOCONJUGATE CHEMISTRY, 2018, 第 7 作者
（123） Dynamics revelation of conformational changes and binding modes of heat shock protein 90 induced by inhibitor associations, RSCADVANCES, 2018, 第 6 作者  通讯作者
（124） 有机含氟药物与靶标蛋白质的复杂分子间相互作用, 药学学报, 2018, 第 5 作者
（125） DCZ3112, a novel Hsp90 inhibitor, exerts potent antitumor activity against HER2-positive breast cancer through disruption of Hsp9O-Cdc37 interaction, CANCER LETTERS, 2018, 第 9 作者  通讯作者
（126） Inhibiting mechanism of small molecule toward the p53-MDM2 interaction: A molecular dynamic exploration, CHEMICAL BIOLOGY & DRUG DESIGN, 2018, 第 4 作者
（127） Acetophenone derivatives from the root bark of Cynanchum wilfordii as potential neuroprotective agents, PHYTOCHEMISTRY LETTERS, 2018, 第 10 作者
（128） Computational insights into the G-protein-biased activation and inactivation mechanisms of the mu opioid receptor, ACTA PHARMACOLOGICA SINICA, 2018, 第 5 作者
（129） Sarinfacetamides A and B, Nitrogenous Diterpenoids with Tricyclo6.3.1.0(1,5)dodecane Scaffold from the South China Sea Soft Coral Sarcophyton infundibuliforme, ORGANIC LETTERS, 2018, 第 8 作者
（130） Further New Diterpenoids as PTP1B Inhibitors from the Xisha Soft Coral Sinularia polydactyla, MARINE DRUGS, 2018, 第 5 作者
（131） Assessing AMBER force fields for protein folding in an implicit solvent, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2018, 第 2 作者
（132） Experimental and theoretical studies on rhodium-catalyzed direct C-H benzoxylation reaction, TETRAHEDRON LETTERS, 2018, 第 4 作者  通讯作者
（133） Bavachinin analogues as agonists of pan-peroxisome proliferator-activated receptors, MEDICINAL CHEMISTRY RESEARCH, 2018, 第 6 作者
（134） Efficient syntheses of alpha- and beta-C-nucleosides and the origin of anomeric selectivity, ORGANIC CHEMISTRY FRONTIERS, 2018, 第 9 作者  通讯作者
（135） Regioselectivity and Mechanism of Synthesizing N-Substituted 2-Pyridones and 2-Substituted Pyridines via Metal-Free C-O and C-N Bond-Cleaving of Oxazoline3,2-apyridiniums, SCIENTIFIC REPORTS, 2017, 第 12 作者  通讯作者
（136） How Well Can Implicit Solvent Simulations Explore Folding Pathways? A Quantitative Analysis of alpha-Helix Bundle Proteins, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2017, 第 2 作者
（137） Apigenin-7-diglucuronide protects retinas against bright light-induced photoreceptor degeneration through the inhibition of retinal oxidative stress and inflammation, BRAIN RESEARCH, 2017, 第 7 作者
（138） Docking-based structural splicing and reassembly strategy to develop novel deazapurine derivatives as potent B-Raf V600E inhibitors, ACTA PHARMACOLOGICA SINICA, 2017, 第 10 作者  通讯作者
（139） Axiriabilines A-D, uncommon nitrogenous eudesmane-type sesquiterpenes from the Hainan sponge Axinyssa variabilis, TETRAHEDRON, 2017, 第 5 作者
（140） Structural insightsinto HIV-1 protease flap opening processes and key intermediates, RSC ADVANCES, 2017, 第 7 作者  通讯作者
（141） The Underestimated Halogen Bonds Forming with Protein Side Chains in Drug Discovery and Design, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2017, 第 3 作者  通讯作者
（142） Pterostilbene Induces Cell Apoptosis and Cell Cycle Arrest in T-Cell Leukemia/Lymphoma by Suppressing the ERK1/2 Pathway, BIOMED RESEARCH INTERNATIONAL, 2017, 第 11 作者
（143） Combined Virtual Screening and Substructure Search for Discovery of Novel FABP4 Inhibitors, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2017, 第 7 作者  通讯作者
（144） Zinc ion-induced conformational changes in new Delphi metallo-��-lactamase 1 probed by molecular dynamics simulations and umbrella sampling, Physical Chemistry Chemical Physics, 2017, 第 1 作者
（145） A Novel Sarsolenane Diterpene as a PTP1B Inhibitor from Hainan Soft Coral Sarcophyton trocheliophorum Marenzeller, CHINESE JOURNAL OF CHEMISTRY, 2017, 第 6 作者
（146） How well can implicit solvent simulations explore folding pathways? A quantitative analysis of ��-helix bundle proteins., J. Chem. Theory Comput, 2017, 第 1 作者
（147） Supporting Information Underestimated Halogen Bonds Forming with Protein Backbone in Protein Data Bank, J. Chem. Inf. Model, 2017, 第 1 作者  通讯作者
（148） A Novel Sarsolenane Diterpene as a PTPIB Inhibitor from Hainan Soft Coral Sarcophyton trocheliophorum Marenzeller, A Novel Sarsolenane Diterpene as a PTPIB Inhibitor from Hainan Soft Coral Sarcophyton trocheliophorum Marenzeller, 中国化学：英文版, 2017, 第 6 作者
（149） Underestimated Halogen Bonds Forming with Protein Backbone in Protein Data Bank, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2017, 第 4 作者  通讯作者
（150） Determining Protein Folding Pathway and Associated Energetics through Partitioned Integrated-Tempering-Sampling Simulation, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2017, 第 3 作者
（151） Effective Conformational Sampling in Explicit Solvent with Gaussian Biased Accelerated Molecular Dynamics, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2017, 第 2 作者
（152） Mutation L1196M-induced conformational changes and the drug resistant mechanism of anaplastic lymphoma kinase studied by free energy perturbation and umbrella sampling, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2017, 第 3 作者
（153） Dihydrocelastrol inhibits multiple myeloma cell proliferation and promotes apoptosis through ERK1/2 and IL-6/STAT3 pathways in vitro and in vivo, Dihydrocelastrol inhibits multiple myeloma cell proliferation and promotes apoptosis through ERK1/2 and IL-6/STAT3 pathways in vitro and in vivo, 生物化学与生物物理学报：英文版, 2017, 第 20 作者
（154） Dihydrocelastrol inhibits multiple myeloma cell proliferation and promotes apoptosis through ERK1/2 and IL-6/STAT3 pathways in vitro and in vivo, Dihydrocelastrol inhibits multiple myeloma cell proliferation and promotes apoptosis through ERK1/2 and IL-6/STAT3 pathways in vitro and in vivo, Acta Biochimica et Biophysica Sinica, 2017, 第 20 作者  通讯作者
（155） Luteolin-7-diglucuronide attenuates isoproterenol-induced myocardial injury and fibrosis in mice, ACTAPHARMACOLOGICASINICA, 2017, 第 8 作者
（156） TRIP13 impairs mitotic checkpoint surveillance and is associated with poor prognosis in multiple myeloma, ONCOTARGET, 2017, 第 14 作者
（157） Preclinical activity of DCZ3301, a novel aryl-guanidino compound in the therapy of multiple myeloma, THERANOSTICS, 2017, 第 23 作者  通讯作者
（158） Advances in the study of berberine and its derivatives: a focus on anti-inflammatory and antitumor effects in the digestive system, ACTA PHARMACOLOGICA SINICA, 2017, 第 6 作者
（159） Xishacorenes A-C, Diterpenes with Bicyclo3.3.1nonane Nucleus from the Xisha Soft Coral Sinularia polydactyla, ORGANIC LETTERS, 2017, 第 6 作者
（160） DCZ3301, a novel cytotoxic agent, inhibits proliferation in diffuse large B-cell lymphoma via the STAT3 pathway, CELL DEATH & DISEASE, 2017, 第 21 作者  通讯作者
（161） VEGFR-2抑制剂研究进展, 药学学报, 2017, 第 8 作者
（162） The blueberry component pterostilbene has potent anti-myeloma activity in bortezomib-resistant cells, ONCOLOGY REPORTS, 2017, 第 20 作者  通讯作者
（163） Zinc ion-induced conformational changes in new Delphi metallo-beta-lactamase 1 probed by molecular dynamics simulations and umbrella sampling, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2017, 第 3 作者
（164） Design, synthesis, and structure-activity relationships of bavachinin analogues as peroxisome proliferator-activated receptor����� agonists, CHEMMEDCHEM, 2017, 第 9 作者
（165） Energetics and structural characterization of the "DFG-flip'' conformational transition of B-RAF kinase: a SITS molecular dynamics study, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2017, 第 5 作者
（166） Computational insights into different inhibition modes of the kappa-opioid receptor with antagonists LY2456302 and JDTic, RSC ADVANCES, 2016, 第 4 作者
（167） Antitumor effect of dobutamine on multiple myeloma via mitogen-activated protein kinase pathway in vitro, Antitumor effect of dobutamine on multiple myeloma via mitogen-activated protein kinase pathway in vitro, 生物化学与生物物理学报：英文版, 2016, 第 13 作者
（168） 距离和溶剂对负电荷卤键的影响, 2016, 第 7 作者
（169） 奥芬达唑质控标准中关键杂质成分的合成, Synthesis of Key Impurities as Quality Control Standards of Oxfendazole, 应用化学, 2016, 第 5 作者
（170） Repositioning organohalogen drugs: a case study for identification of potent B-Raf V600E inhibitors via docking and bioassay, SCIENTIFIC REPORTS, 2016, 第 10 作者  通讯作者
（171） Molecular docking for drug discovery and development: a widely used approach but far from perfect, FUTURE MEDICINAL CHEMISTRY, 2016, 第 2 作者  通讯作者
（172） Access to Different Isomeric Dibenzoxazepinones through Copper-Catalyzed C-H Etherification and C-N Bond Construction with Controllable Smiles Rearrangement, ORGANIC LETTERS, 2016, 第 8 作者  通讯作者
（173） Inhibition of hepatitis B virus replication by targeting ribonucleotide reductase M2 protein, BIOCHEMICAL PHARMACOLOGY, 2016, 第 13 作者  通讯作者
（174） Facile Synthesis of 7-epi-Taxane and Its Derivatives and Preliminary Evaluation of Anticancer Activity, CHINESE JOURNAL OF CHEMISTRY, 2016, 第 10 作者  通讯作者
（175） Thermodynamics calculation of protein- ligand interactions by QM/ MM polarizable charge parameters, JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2016, 第 6 作者
（176） Facile Synthesis of 7-epi-Taxane and Its Derivatives and Preliminary Evaluation of Anticancer Activity, Facile Synthesis of 7-epi-Taxane and Its Derivatives and Preliminary Evaluation of Anticancer Activity, 中国化学：英文版, 2016, 第 10 作者
（177） Stability and Characteristics of the Halogen Bonding Interaction in an Anion-Anion Complex: A Computational Chemistry Study, JOURNAL OF PHYSICAL CHEMISTRY B, 2016, 第 8 作者  通讯作者
（178） How do distance and solvent affect halogen bonding involving negatively charged donors?, JOURNAL OF PHYSICAL CHEMISTRY B, 2016, 第 9 作者  通讯作者
（179） 科研信息化助力合理药物设计新发展, 中国科学院院刊, 2016, 第 9 作者
（180） Pterostilbene induces apoptosis and cell cycle arrest in diffuse large B-cell lymphoma cells, SCIENTIFIC REPORTS, 2016, 第 16 作者  通讯作者
（181） Pterostilbene Inhibits Human Multiple Myeloma Cells via ERK1/2 and JNK Pathway In Vitro and In Vivo, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 2016, 第 15 作者  通讯作者
（182） Celastrol protects mouse retinas from bright light-induced degeneration through inhibition of oxidative stress and inflammation, JOURNAL OF NEUROINFLAMMATION, 2016, 第 6 作者
（183） Facile Synthesis of Substituted 4-Alkoxy-2-oxazolines and Exploration of the Reaction Mechanism, SYNTHESIS-STUTTGART, 2016, 第 10 作者  通讯作者
（184） The interactions between imidazolium-based ionic liquids and stable nitroxide radical species: a theoretical study, JOURNAL OF PHYSICAL CHEMISTRY A, 2016, 第 4 作者
（185） Jimin Shao*, Inhibition of hepatitis B virus replication by targeting ribonucleotide reductase M2 protein, Biochem. Pharmacol., 2016, 第 1 作者  通讯作者
（186） X66, a novel N-terminal heat shock protein 90 inhibitor, exerts antitumor effects without induction of heat shock response, ONCOTARGET, 2016, 第 6 作者
（187） Cation-anion radical interactions between halopyridinium cations and metal dithiolene complexes M(C2S2)(2)CN(-center dot): A theoretical study of halogen bonds in conducting or magnetic molecular materials, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2016, 第 4 作者
（188） The effects of organic solvents on the folding pathway and associated thermodynamics of proteins: a microscopic view, SCIENTIFIC REPORTS, 2016, 第 5 作者
（189） Applying high-performance computing in drug discovery and molecular simulation, NATIONAL SCIENCE REVIEW, 2016, 第 8 作者
（190） Bavachinin, as a novel natural pan-PPAR agonist, exhibits unique synergistic effects with synthetic PPAR-gamma and PPAR-alpha agonists on carbohydrate and lipid metabolism in db/db and diet-induced obese mice, DIABETOLOGIA, 2016, 第 9 作者
（191） Molecular Mechanism and Energy Basis of Conformational Diversity of Antibody SPE7 Revealed by Molecular Dynamics Simulation and Principal Component Analysis, SCIENTIFIC REPORTS, 2016, 第 3 作者
（192） Antitumor effect of dobutamine on multiple myeloma via mitogen-activated protein kinase pathway in vitro, ACTA BIOCHIMICA ET BIOPHYSICA SINICA, 2016, 第 13 作者  通讯作者
（193） Thermodynamics calculation of protein���ligand interactions by QM/MM polarizable charge parameters., Journal of biomolecular Structure & Dynamics, 2015, 第 1 作者  通讯作者
（194） Redox-Neutral Rhodium-Catalyzed C-H Functionalization of Arylamine N-Oxides with Diazo Compounds: Primary C(sp(3))-H/C(sp(2))-H Activation and Oxygen-Atom Transfer, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2015, 第 7 作者
（195） Inhibition of Calcium Influx Reduces Dysfunction and Apoptosis in Lipotoxic Pancreatic beta-Cells via Regulation of Endoplasmic Reticulum Stress, PLOS ONE, 2015, 第 5 作者
（196） Novel fatty acid binding protein 4 (FABP4) inhibitors: virtual screening, synthesis and crystal structure determination., EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, 2015, 第 11 作者
（197） Probing Origin of Binding Difference of inhibitors to MDM2 and MDMX by Polarizable Molecular Dynamics Simulation and QM/MM-GBSA Calculation, SCIENTIFIC REPORTS, 2015, 第 5 作者
（198） Inhibitory Effects of (2 ' R)-2 ',3 '-dihydro-2 '-(1-hydroxy-1-methylethyl)-2,6 '-bibenzofuran-6,4 '-diol on Mushroom Tyrosinase and Melanogenesis in B16-F10 Melanoma Cells, PHYTOTHERAPY RESEARCH, 2015, 第 7 作者
（199） Recent progress in natural products as DPP-4 inhibitors, FUTURE MEDICINAL CHEMISTRY, 2015, 第 6 作者
（200） Deciphering the pharmacological mechanism of the Chinese formula Huanglian-Jie-Du decoction in the treatment of ischemic stroke using a systems biology-based strategy, ACTA PHARMACOLOGICA SINICA, 2015, 第 3 作者
（201） Increasing the sampling efficiency of protein conformational transition using velocity-scaling optimized hybrid explicit/ implicit solvent REMD simulation, JOURNAL OF CHEMICAL PHYSICS, 2015, 第 5 作者
（202） 小檗碱的分子重构及抗肿瘤活性研究, 2015, 第 3 作者
（203） Redox-Neutral Rhodium-Catalyzed C[BOND]H Functionalization of Arylamine N-Oxides with Diazo Compounds: Primary C(sp3)[BOND] H/C(sp2)[BOND]H Activation and Oxygen-Atom Transfer, Angew. Chem. Int. Ed., 2015, 第 1 作者  通讯作者
（204） A comparative study of trypsin specificity based on QM/MM molecular dynamics simulation and QM/MM GBSA calculation, JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2015, 第 5 作者
（205） Design, Synthesis, and Pharmacological Evaluation of Highly Potent and Selective Dipeptidyl Peptidase-4 Inhibitors, ARCHIV DER PHARMAZIE, 2015, 第 12 作者
（206） A quantum mechanics-based halogen bonding scoring function for protein-ligand interactions, JOURNAL OF MOLECULAR MODELING, 2015, 第 7 作者  通讯作者
（207） Pd-catalyzed a-selective C(sp3)���H acetoxylation of amides through an unusual cyclopalladation mechanism, Chem. Commun., 2015, 第 1 作者  通讯作者
（208） Separation and peroxisome proliferator-activated receptor-gamma agonist activity evaluation of synthetic racemic bavachinin enantiomers, BIOORGANIC & MEDICINAL CHEMISTRY LETTERS, 2015, 第 8 作者  通讯作者
（209） Human Liver Cytochrome P450 Enzymes and Microsomal Thiol Methyltransferase Are Involved in the Stereoselective Formation and Methylation of the Pharmacologically Active Metabolite of Clopidogrel, DRUG METABOLISM AND DISPOSITION, 2015, 第 5 作者
（210） Design, Synthesis, and Pharmacological Evaluation of Fused beta-Homophenylalanine Derivatives as Potent DPP-4 Inhibitors, ACS MEDICINAL CHEMISTRY LETTERS, 2015, 第 14 作者
（211） Force fields and scoring functions for carbohydrate simulation, CARBOHYDRATE RESEARCH, 2015, 第 7 作者  通讯作者
（212） Separation and peroxisome proliferator-activated receptor-c agonist activity evaluation of synthetic racemic bavachinin enantiomers., Bioorg. Med. Chem. Lett., 2015, 第 1 作者  通讯作者
（213） Effects of drug-resistant mutations on the dynamic properties of HIV-1 protease and inhibition by Amprenavir and Darunavir, SCIENTIFIC REPORTS, 2015, 第 5 作者
（214） Efficient determination of the enantiomeric purity and absolute configuration of flavanones by using (s)-3,3'-dibromo-1,1'-bi-2-naphthol as a chiral solvating agent, JOURNAL OF NATURAL PRODUCTS, 2015, 第 7 作者
（215） Like-Charge Guanidinium Pairing between Ligand and Receptor: An Unusual Interaction for Drug Discovery and Design?, JOURNAL OF PHYSICAL CHEMISTRY B, 2015, 第 11 作者
（216） Halogen bonding interactions in ion pairs versus conventional charge-assisted and neutral halogen bonds: a theoretical study based on imidazolium species, RSC ADVANCES, 2015, 第 6 作者
（217） Two new sulfated sesquiterpenoids from Petasites tricholobus., 2014, 第 8 作者
（218） On the influence of the mixture of denaturants on protein structure stability: A molecular dynamics study, CHEMICAL PHYSICS, 2014, 第 3 作者
（219） Exploring Transition Pathway and Free-Energy Profile of Large-Scale Protein Conformational Change by Combining Normal Mode Analysis and Umbrella Sampling Molecular Dynamics, JOURNAL OF PHYSICAL CHEMISTRY B, 2014, 第 10 作者
（220） Novel fatty acid binding protein 4 (FABP4) inhibitors: Virtual screening, synthesis and crystal structure determination., Eur. J. Med. Chem., 2014, 第 1 作者  通讯作者
（221） Thermodynamic and structural characterization of halogen bonding in protein-ligand interactions: a case study of PDE5 and its inhibitors., JOURNAL OF MEDICINAL CHEMISTRY, 2014, 第 9 作者
（222） Design and theoretical study of 15 novel high energy density compounds, JOURNAL OF MOLECULAR MODELING, 2014, 第 5 作者
（223） 毛裂蜂斗菜中两个新的倍半萜硫酸酯, Two new sulfated sesquiterpenoids from Petasites tricholobus, 药学学报, 2014, 第 8 作者
（224） Mapping Central alpha-Helix Linker Mediated Conformational Transition Pathway of Calmodulin via Simple Computational Approach, JOURNAL OF PHYSICAL CHEMISTRY B, 2014, 第 9 作者
（225） Discovery of N-substituted 3-arylisoquinolone derivatives as antitumor agents originating from O-substituted 3-arylisoquinolines via 2,3 or 3,3 rearrangement, EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, 2014, 第 10 作者
（226） Multi-algorithm and multi-model based drug target prediction and web server, ACTA PHARMACOLOGICA SINICA, 2014, 第 9 作者
（227） Theoretical study on the structure and stability of 1,2,5 oxadiazolo 3,4-e 1,2,3,4-tetrazine-4,6-Di-N-dioxide (FTDO), JOURNAL OF MOLECULAR MODELING, 2014, 第 6 作者
（228） Binding Modes of Three Inhibitors 8CA, F8A and I4A to A-FABP Studied Based on Molecular Dynamics Simulation, PLOS ONE, 2014, 第 3 作者
（229） Mapping Central ��-Helix Linker Mediated Conformational Transition Pathway of Calmodulin via Simple Computational Approach., J. Phys. Chem. B, 2014, 第 1 作者  通讯作者
（230） In silico site of metabolism prediction for human UGT-catalyzed reactions, BIOINFORMATICS, 2014, 第 6 作者
（231） The Conserved Lys-95 Charged Residue Cluster Is Critical for the Homodimerization and Enzyme Activity of Human Ribonucleotide Reductase Small Subunit M2, JOURNAL OF BIOLOGICAL CHEMISTRY, 2014, 第 10 作者  通讯作者
（232） 毛裂蜂斗菜中两个新的倍半萜硫酸酯, Two new sulfated sesquiterpenoids from Petasites tricholobus, 药学学报, 2014, 第 8 作者
（233） Important Role of SUMOylation of Spliceosome Factors in Prostate Cancer Cells, JOURNAL OF PROTEOME RESEARCH, 2014, 第 12 作者
（234） Simultaneous targeting of PI3K delta and a PI3K delta-dependent MEK1/2-Erk1/2 pathway for therapy in pediatric B-cell acute lymphoblastic leukemia, ONCOTARGET, 2014, 第 9 作者
（235） Halogen Bond: Its Role beyond Drug-Target Binding Affinity for Drug Discovery and Development, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2014, 第 6 作者
（236） Novel Bayesian classification models for predicting compounds blocking hERG potassium channels, ACTA PHARMACOLOGICA SINICA, 2014, 第 6 作者
（237） Estimation of acute oral toxicity in rat using local lazy learning, JOURNAL OF CHEMINFORMATICS, 2014, 第 9 作者
（238） 分子模拟的发展及应用, 科学, 2014, 第 3 作者
（239） Structures and Electronic Properties of Transition Metal-Containing Ionic Liquids: Insights from Ion Pairs, JOURNAL OF PHYSICAL CHEMISTRY A, 2014, 第 7 作者
（240） Unstable, Metastable, or Stable Halogen Bonding Interaction Involving Negatively Charged Donors? A Statistical and Computational Chemistry Study, JOURNAL OF PHYSICAL CHEMISTRY B, 2014, 第 7 作者
（241） Small Molecule Inhibitors of Human Adipocyte Fatty Acid Binding Protein (FABP4), MEDICINAL CHEMISTRY, 2014, 第 2 作者
（242） Ammonium Transport Proteins with Changes in One of the Conserved Pore Histidines Have Different Performance in Ammonia and Methylamine Conduction, PLOS ONE, 2013, 第 6 作者  通讯作者
（243） In Silico Prediction of Cytochrome P450-Mediated Site of Metabolism (SOM), PROTEIN AND PEPTIDE LETTERS, 2013, 第 6 作者
（244） Inhibition of Human Neutrophil Elastase by Pentacyclic Triterpenes, PLOS ONE, 2013, 第 3 作者
（245） Noncovalent interactions in halogenated ionic liquids: theoretical study and crystallographic implications, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2013, 第 7 作者
（246） Discovery of novel inhibitors of signal transducer and activator oftranscription 3 (STAT3) signaling pathway by virtual screening, EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, 2013, 第 2 作者
（247） Structure-based design and synthesis of C-1- and C-4-modified analogs of zanamivir as neuraminidase inhibitors., JOURNAL OF MEDICINAL CHEMISTRY, 2013, 第 11 作者
（248） Advances in studying of the pharmacological activities and structure–activity relationships of natural C-glycosylflavonoids, Advances in studying of the pharmacological activities and structure���activity relationships of natural C-glycosylflavonoids, ACTA PHARMACEUTICA SINICA B, 2013, 第 7 作者
（249） Weak energetic effects between X����� and X���N halogen bonds: CSD search and theoretical study, CHEMICAL PHYSICS LETTERS, 2013, 第 7 作者
（250） DC260126: a small-molecule antagonist of GPR40 that protects against pancreatic ��-Cells dysfunction in db/db mice., PLOS ONE, 2013, 第 6 作者
（251） Overman rearrangement and Pomeranz���Fritsch reaction for the synthesis of benzoazepinoisoquinolones to discover novel antitumor agents, EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, 2013, 第 9 作者
（252） The universality of beta-hairpin misfolding indicated by molecular dynamics simulations, JOURNAL OF CHEMICAL PHYSICS, 2013, 第 4 作者
（253） Overman rearrangement and PomeranzeFritsch reaction for the synthesis of benzoazepinoisoquinolones to discover novel antitumor agents, European Journal of Medicinal Chemistry, 2013, 第 1 作者  通讯作者
（254） A knowledge-based halogen bonding scoring function for predicting protein-ligand interactions, JOURNAL OF MOLECULAR MODELING, 2013, 第 5 作者  通讯作者
（255） A computational analysis of binding modes and conformation changes of MDM2 induced by p53 and inhibitor bindings, JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2013, 第 3 作者
（256） The Stabilization Effect of Dielectric Constant and Acidic Amino Acids on Arginine-Arginine (Arg-Arg) Pairings: Database Survey and Computational Studies, JOURNAL OF PHYSICAL CHEMISTRY B, 2013, 第 9 作者
（257） Dodoviscin A Inhibits Melanogenesis in Mouse B16-F10 Melanoma Cells, PLANTA MEDICA, 2013, 第 6 作者
（258） Key Targets and Relevant Inhibitors for the Drug Discovery of Tuberculosis, CURRENT DRUG TARGETS, 2013, 第 8 作者
（259） (M)- and (P)-Bicelaphanol A, Dimeric Trinorditerpenes with Promising Neuroprotective Activity from Celastrus orbiculatus, JOURNAL OF NATURAL PRODUCTS, 2013, 第 8 作者
（260） Weak energetic effects between X-pi and X-N halogen bonds: CSD search and theoretical study, CHEMICAL PHYSICS LETTERS, 2013, 第 7 作者
（261） Identification and characterization of small molecule inhibitors of signal transducer and activator of transcription 3 (STAT3) signaling pathway by virtual screening, BIOORGANIC & MEDICINAL CHEMISTRY LETTERS, 2013, 第 2 作者
（262） Inhibition of Human Neutrophil Elastase by Pentacyclic Triterpenes, PLOS ONE, 2013, 第 3 作者
（263） Benzbromarone, an old uricosuric drug, inhibits human fatty acid binding protein 4 in vitro and lowers the blood glucose level in db/db mice, ACTA PHARMACOLOGICA SINICA, 2013, 第 9 作者
（264） Molecular dynamics simulation indicating cold denaturation of beta-hairpins, JOURNAL OF CHEMICAL PHYSICS, 2013, 第 3 作者
（265） DC260126: A Small-Molecule Antagonist of GPR40 that Protects against Pancreatic beta-Cells Dysfunction in db/db Mice, PLOS ONE, 2013, 第 6 作者  通讯作者
（266） Discovery of Novel Acetohydroxyacid Synthase Inhibitors as Active Agents against Mycobacterium tuberculosis by Virtual Screening and Bioassay, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2013, 第 8 作者
（267） SOMEViz: A Web Service for Site of Metabolism Estimating and Visualizing, PROTEIN AND PEPTIDE LETTERS, 2012, 第 5 作者
（268） Mutual Influence between Halogen Bonds and Cation-p Interactions: A Theoretical Study, CHEMPHYSCHEM, 2012, 第 6 作者
（269） Identification of Trypanosoma brucei leucyl-tRNA synthetase inhibitors by pharmacophore- and docking-based virtual screening and synthesis, BIOORGANIC & MEDICINAL CHEMISTRY, 2012, 第 8 作者
（270） Inhibition of GPR40 protects MIN6 beta cells from palmitate-induced ER stress and apoptosis, JOURNAL OF CELLULAR BIOCHEMISTRY, 2012, 第 6 作者
（271） Halogen bonding for rational drug design and new drug discovery, EXPERT OPINION ON DRUG DISCOVERY, 2012, 第 6 作者
（272） Direct interaction of ONO-5046 with human neutrophil elastase through H-1 NMR and molecular docking, INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES, 2012, 第 2 作者
（273） 5-羟色胺1A受体激动剂高通量筛选模型的建立, Establishment of high throughput screening system of 5-HT_(1A) receptor agonists, 中国药理学通报, 2012, 第 4 作者
（274） Investigation of Family 18 Chitinases and Inhibitors by Computer-Aided Approaches, CURRENT DRUG TARGETS, 2012, 第 5 作者
（275） The essential role for aromatic cluster in the β3 adrenergic receptor, The essential role for aromatic cluster in the ��3 adrenergic receptor, 中国药理学报：英文版, 2012, 第 7 作者
（276） 基于靶标braf的抗肿瘤研究进展, 药学学报, 2012, 第 4 作者
（277） Recognition of anions through the combination of halogen and hydrogen bonding: A theoretical study, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2012, 第 5 作者
（278） Development of a novel class of B-Raf V600E -selective inhibitors through virtual screening and hierarchical hit optimization, ORGANIC & BIOMOLECULAR CHEMISTRY, 2012, 第 12 作者
（279） Anion recognition based on halogen bonding: a case study of macrocyclic imidazoliophane receptors, JOURNAL OF MOLECULAR MODELING, 2012, 第 5 作者
（280） 大吴风草化学成分与药理活性研究进展, Advances in studies on chemical constituents and pharmacological activities of Farfugium japonicum, 中草药, 2012, 第 6 作者
（281） Synthesis of C-4-modified zanamivir analogs as neuraminidase inhibitors and their anti-AIV activities, EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, 2012, 第 11 作者
（282） Interplay between halogen bonds and pi-pi stacking interactions: CSD search and theoretical study, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2012, 第 6 作者
（283） The Effect of First-in-Class Small Molecule RhoA Inhibitor, HL07, on the Phenylephrine-induced Artery Contraction, CURRENT PHARMACEUTICAL DESIGN, 2012, 第 6 作者
（284） Estimation of Carcinogenicity Using Molecular Fragments Tree, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2012, 第 7 作者
（285） Energetic Effects between Halogen Bonds and Anion-pi or Lone Pair-pi Interactions: A Theoretical Study, JOURNAL OF PHYSICAL CHEMISTRY A, 2012, 第 6 作者
（286） The essential role for aromatic cluster in the beta 3 adrenergic receptor, ACTA PHARMACOLOGICA SINICA, 2012, 第 7 作者
（287） Effects of solvent on weak halogen bonds: Density functional theory calculations, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2012, 第 5 作者
（288） Discovery of novel small molecule inhibitors of dengue viral NS2B-NS3 protease using virtual screening and scaffold hopping., JOURNAL OF MEDICINAL CHEMISTRY, 2012, 第 15 作者
（289） Robustness in Protein Folding Revealed by Thermodynamics Calculations, JOURNAL OF PHYSICAL CHEMISTRY B, 2012, 第 2 作者
（290） Discovery of potent small molecule inhibitors of DYRK1A by structure-based virtual screening and bioassay, BIOORGANIC & MEDICINAL CHEMISTRY LETTERS, 2012, 第 6 作者  通讯作者
（291） Combining pharmacophore, docking and substructure search approaches to identify and optimize novel B-RafV600E inhibitors, BIOORGANIC & MEDICINAL CHEMISTRY LETTERS, 2012, 第 10 作者
（292） 毛裂蜂斗菜中酚类成分研究, Phenolic components from Petasites tricholobus, 中国中药杂志, 2012, 第 6 作者
（293） Enhanced sampling molecular dynamics simulation captures experimentally suggested intermediate and unfolded states in the folding pathway of Trp-cage miniprotein, JOURNAL OF CHEMICAL PHYSICS, 2012, 第 3 作者
（294） How Does Halogen Bonding Behave in Solution? A Theoretical Study Using Implicit Solvation Model, JOURNAL OF PHYSICAL CHEMISTRY A, 2011, 第 4 作者
（295） Identification of novel 5-hydroxy-1H-indole-3-carboxylates with anti-HBV activities based on 3D QSAR studies, JOURNAL OF MOLECULAR MODELING, 2011, 第 7 作者
（296） Computational screening for active compounds targeting protein sequences: methodology and experimental validation., JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2011, 第 7 作者
（297） 天然黄酮类化合物及其衍生物的构效关系研究进展, Advances in the structure-activity relationship study of natural flavonoids and its derivatives, 药学学报, 2011, 第 5 作者
（298） 创新药物的模型化和模拟化研究策略, 2011, 第 3 作者
（299） Design and Synthesis of Small Molecule RhoA Inhibitors: A New Promising Therapy for Cardiovascular Diseases?, JOURNAL OF MEDICINAL CHEMISTRY, 2011, 第 9 作者
（300） Insight into mechanism of small molecule inhibitors of the MDM2-p53 interaction: Molecular dynamics simulation and free energy analysis, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2011, 第 4 作者
（301） Knowledge-based scoring functions in drug design: 3. A two-dimensional knowledge-based hydrogen-bonding potential for the prediction of protein-ligand interactions., JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2011, 第 8 作者
（302） Knowledge-Based Scoring Functions in Drug Design: 2. Can the Knowledge Base Be Enriched?, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2011, 第 9 作者
（303） Velocity-scaling optimized replica exchange molecular dynamics of proteins in a hybrid explicit/implicit solvent, JOURNAL OF CHEMICAL PHYSICS, 2011, 第 2 作者
（304） The Nature and Magnitude of Specific Halogen Bonds Between Iodo-perfluorobenzene and Heterocyclic Systems, INTERNATIONALJOURNALOFQUANTUMCHEMISTRY, 2011, 第 6 作者  通讯作者
（305） Theoretical and crystallographic data investigations of noncovalent S center dot center dot center dot O interactions, STRUCTURAL CHEMISTRY, 2011, 第 4 作者
（306） Utilization of halogen bond in lead optimization: a case study of rational design of potent phosphodiesterase type 5 (PDE5) inhibitors., JOURNAL OF MEDICINAL CHEMISTRY, 2011, 第 17 作者
（307） 原小檗碱类化合物合成研究的新进展, 中国药学杂志, 2011, 第 2 作者
（308） Classification of 5-HT 1A receptor agonists and antagonists using GA-SVM method, ACTA PHARMACOLOGICA SINICA, 2011, 第 7 作者  通讯作者
（309） Molecular docking and structure���activity relationship studies on benzothiazole based non-peptidic BACE-1 inhibitors, BIOORGANIC & MEDICINAL CHEMISTRY LETTERS, 2010, 第 3 作者  通讯作者
（310） Identification of a sub-micromolar, non-peptide inhibitor of ��-secretase with low neural cytotoxicity through in silico screening, BIOORGANIC & MEDICINAL CHEMISTRY LETTERS, 2010, 第 3 作者
（311） 靶向HSP90及HSP70的双效抑制剂, 2010, 第 5 作者
（312） Multiple Pharmacophore Models Combined with Molecular Docking: A Reliable Way for Efficiently Identifying Novel PDE4 Inhibitors with High Structural Diversity, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2010, 第 6 作者
（313） 潜在的防治肥胖及糖尿病靶标——DGAT, DGAT:a new target for prevention and treatment of obesity and diabetes, 生命科学, 2010, 第 3 作者
（314） DC260126, a small-molecular antagonist of GPR40, improves insulin tolerance but not glucose tolerance in obese Zucker rats, Biomedicine Pharmacotherapy, 2010, 第 1 作者  通讯作者
（315） An Efficient One-Pot Synthesis of Substituted 2-Aminothiophenes via Three-Component Gewald Reaction Catalyzed by L-Proline, SYNLETT, 2010, 第 7 作者
（316） ErbB4激活过程的分子动力学研究, 2010, 第 5 作者
（317） Dual role of Zn 2+ in maintaining structural integrity and suppressing deacetylase activity of SIRT1, JOURNAL OF INORGANIC BIOCHEMISTRY, 2010, 第 4 作者
（318） Molecular docking and molecular dynamics simulation studies of GPR40 receptor-agonist interactions, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2010, 第 6 作者
（319） How Does Influenza Virus A Escape from Amantadine?, JOURNAL OF PHYSICAL CHEMISTRY B, 2010, 第 6 作者
（320） 应用卤键对PDE5的抑制剂进行优化, 2010, 第 6 作者
（321） 虚拟筛选策略的再探索, 2010, 第 1 作者
（322） 沉默调控因子SIR2酶催化反应机制的理论研究, 2010, 第 3 作者
（323） Investigation of the Catalytic Mechanism of Sir2 Enzyme with QM/MM Approach: SN1 vs SN2?, JOURNAL OF PHYSICAL CHEMISTRY B, 2010, 第 6 作者
（324） SOMEViz—预测小分子CYP450酶代谢位点的Web服务, 2010, 第 4 作者
（325） Novel halogen bonding interactions between MH 2 (M = Mg, Be) and HX (X = Cl, Br, I) molecules, JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2010, 第 3 作者
（326） Discovery of Selective Inhibitors Against EBNA1 via High Throughput In Silico Virtual Screening, PLOS ONE, 2010, 第 4 作者
（327） Molecular docking and molecular dynamics simulation studies of GPR40 receptor���agonist interactions, JOURNAL OF MOLECULAR GRAPHICS AND MODELLING, 2010, 第 6 作者
（328） Identification of a sub-micromolar, non-peptide inhibitor of beta-secretase with low neural cytotoxicity through in silico screening, BIOORGANIC & MEDICINAL CHEMISTRY LETTERS, 2010, 第 3 作者  通讯作者
（329） Molecular Dynamics Simulations on the Mechanism of Transporting Methylamine and Ammonia by Ammonium Transporter AmtB, JOURNAL OF PHYSICAL CHEMISTRY B, 2010, 第 9 作者  通讯作者
（330） DC260126, a small-molecule antagonist of GPR40, improves insulin tolerance but not glucose tolerance in obese Zucker rats, BIOMEDICINE & PHARMACOTHERAPY, 2010, 第 4 作者
（331） Nonbonding interactions of organic halogens in biological systems: implications for drug discovery and biomolecular design, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2010, 第 3 作者  通讯作者
（332） Discovery of highly selective inhibitors of human fatty acid binding protein 4 (FABP4) by virtual screening, BIOORGANIC & MEDICINAL CHEMISTRY LETTERS, 2010, 第 6 作者
（333） Why are oseltamivir and zanamivir effective against the newly emerged influenza A virus (A/H1N1)?, CELL RESEARCH, 2009, 第 11 作者
（334） Discovering novel quercetin-3-O-amino acid-esters as a new class of Src tyrosine kinase inhibitors, EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, 2009, 第 8 作者
（335） A novel class of antagonists for the FFAs receptor GPR40, BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS, 2009, 第 9 作者  通讯作者
（336） Pharmacophore-based virtual screening versus docking-based virtual screening: a benchmark comparison against eight targets, ACTA PHARMACOLOGICA SINICA, 2009, 第 7 作者
（337） C-X center dot center dot center dot H Contacts in Biomolecular Systems: How They Contribute to Protein-Ligand Binding Affinity, JOURNAL OF PHYSICAL CHEMISTRY B, 2009, 第 7 作者  通讯作者
（338） Is Free Cyclooctatetraene Dianion an Aromatic System? A Quantum Chemistry Study, CHINESE JOURNAL OF CHEMISTRY, 2009, 第 7 作者
（339） Novel non-peptide beta-secretase inhibitors derived from structure-based virtual screening and bioassay, BIOORGANIC & MEDICINAL CHEMISTRY LETTERS, 2009, 第 6 作者
（340） Site of metabolism prediction for six biotransformations mediated by cytochromes P450, BIOINFORMATICS, 2009, 第 6 作者
（341） 组氨酸激酶（YycG）在筛选肺炎链球菌抑制剂中的应用, Application of Histidine kinase (YycG) in screening inhibitor of Streptococcus pneumoniae, 中国生物工程杂志, 2009, 第 8 作者
（342） 糖尿病和动脉粥样硬化的潜在靶标——FABP4（aP2）, A potential target for diabetes and atherosclerosis: FABP4(aP2), 生命科学, 2009, 第 4 作者
（343） 肺炎链球菌双组份系统中的组氨酸激酶（YycG）的同源模建与分析, Histidine kinase (YycG) protein of Streptococcus pneumoniae: Homology modeling and analysis, 生物工程学报, 2009, 第 6 作者
（344） Halogen Bonding-A Novel Interaction for Rational Drug Design?, JOURNAL OF MEDICINAL CHEMISTRY, 2009, 第 8 作者
（345） Why are oseltamivir and zanamivir effective against the newly emerged influenza A virus (A/HIN1)?, Why are oseltamivir and zanamivir effective against the newly emerged influenza A virus (A/HIN1)?, 细胞研究：英文版, 2009, 第 11 作者
（346） Discovery of novel inhibitors of Streptococcus pneumoniae based on the virtual screening with the homology-modeled structure of histidine kinase (VicK), BMC MICROBIOLOGY, 2009, 第 9 作者
（347） Design of Synthetic Route and Prediction of Properties for a Novel High Energetic Density Compound 3,6-Bis(3,5-dinitro-1,2,4-triazol-1-yl)-1,2,4,5-tetrazine-1,4-dioxide, ACTA CHIMICA SINICA, 2009, 第 5 作者
（348） 钙调蛋白构象变化路径, Conformational transition pathway of calmodulin, 大连理工大学学报, 2009, 第 4 作者
（349） Mechanism of NS2B-Mediated Activation of NS3pro in Dengue Virus: Molecular Dynamics Simulations and Bioassays, JOURNAL OF VIROLOGY, 2009, 第 9 作者
（350） 阳离子作用的研究进展, 中国科学B辑化学, 2008, 第 7 作者
（351） Research progress in cation-pi interactions, SCIENCE IN CHINA SERIES B-CHEMISTRY, 2008, 第 7 作者  通讯作者
（352） Research progress in cation-�� interactions, SCIENCE IN CHINA. SERIES B: CHEMISTRY, 2008, 第 7 作者
（353） GPR120的研究进展, Progress in GPR120 research, 生命科学, 2008, 第 3 作者
（354） The open-close mechanism of M2 channel protein in influenza A virus: A computational study on the hydrogen bonds and cation-pi interactions among His37 and Trp41, SCIENCE IN CHINA SERIES B-CHEMISTRY, 2008, 第 2 作者  通讯作者
（355） 小檗碱及其衍生物的研究进展, 药学学报, 2008, 第 2 作者
（356） Dynamic Mechanism of Fatty Acid Transport across Cellular Membranes through FadL: Molecular Dynamics Simulations, JOURNAL OF PHYSICAL CHEMISTRY B, 2008, 第 4 作者
（357） a型流感病毒m2通道蛋白开闭机制his37和trp41间的氢键及阳离子作用的计算研究, 中国科学B辑化学, 2008, 第 2 作者
（358） Tryptophan-containing dipeptide derivatives as potent ppar gamma antagonists: design, synthesis, biological evaluation, and molecular modeling, EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, 2008, 第 5 作者
（359） Cation-pi complexes formed between cyclooctatetraene and alkaline earth metals: Predicted and recorded NMR features, CHEMICAL PHYSICS LETTERS, 2008, 第 9 作者
（360） An improved PMF scoring function for universally predicting the interactions of a ligand with protein, DNA, and RNA, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2008, 第 8 作者
（361） The open-close mechanism of M2 channel protein in influenza A virus: A computational study on the hydrogen bonds and cation-�� interactions among His37 and Trp41, SCIENCE IN CHINA. SERIES B: CHEMISTRY, 2008, 第 2 作者
（362） 阳离子-π作用的研究进展, 中国科学：B辑, 2008, 第 7 作者
（363） A型流感病毒M2通道蛋白开闭机制：His37和Trp41间的氢键及阳离子-π作用的计算研究, 中国科学：B辑, 2008, 第 2 作者
（364） 药物新分子实体的发现与优化策略, 2008, 第 4 作者
（365） Probing ligand binding modes of human cytochrome P450 2J2 by homology modeling, molecular dynamics simulation, and flexible molecular docking, PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, 2008, 第 5 作者
（366） PDTD: a web-accessible protein database for drug target identification, BMC BIOINFORMATICS, 2008, 第 7 作者
（367） 先导化合物的发现——整合计算机虚拟筛选、化学合成和生物测试方法, Discovering Potential Drug Leads v/a Docking, Synthesis and Bioassay, 化学进展, 2007, 第 4 作者
（368） Detailed mechanism for AmtB conducting NH4+/NH3: Molecular dynamics simulations, BIOPHYSICAL JOURNAL, 2007, 第 3 作者  通讯作者
（369） Discovering potassium channel blockers from synthetic compound database by using structure-based virtual screening in conjunction with electrophysiological assay, JOURNAL OF MEDICINAL CHEMISTRY, 2007, 第 6 作者
（370） Discovering potential drug leads via docking, synthesis and bioassay, PROGRESS IN CHEMISTRY, 2007, 第 4 作者
（371） PHYS 45-Drug discovery based on large scale molecular dynamics Simulation for membrane proteins, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2007, 第 2 作者
（372） Understanding the regulation mechanisms of PAF receptor by agonists and antagonists: Molecular modeling and molecular dynamics simulation studies, PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, 2007, 第 2 作者  通讯作者
（373） Molecular insight into the interaction between IFABP and PA by using MM-PBSA and alanine scanning methods, JOURNAL OF PHYSICAL CHEMISTRY B, 2007, 第 5 作者
（374） 感冒229E病毒3CL蛋白酶抑制剂金丝桃苷衍生物的合成及其构效关系研究, Synthesis and SAR studies on as 3CL protease inhibitors of hyperin and its analogues human coronavirus 229E, 中国药物化学杂志, 2007, 第 6 作者
（375） Predictina protein-protein interactions based only on sequences information, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2007, 第 4 作者
（376） Induction of an aromatic six-membered nitrogen ring via cation-pi interaction, JOURNAL OF PHYSICAL CHEMISTRY A, 2006, 第 4 作者  通讯作者
（377） Blocking of the nicotinic acetylcholine receptor ion channel by chlorpromazine, a noncompetitive inhibitor: A molecular dynamics simulation study, JOURNAL OF PHYSICAL CHEMISTRY B, 2006, 第 5 作者
（378） Mutagenic probability estimation of chemical compounds by a novel molecular electrophilicity vector and support vector machine, BIOINFORMATICS, 2006, 第 4 作者
（379） QSAR analyses on avian influenza virus neuraminidase inhibitors using CoMFA, CoMSIA, and HQSAR, JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2006, 第 6 作者  通讯作者
（380） 一个潜在的糖尿病新靶标gpr40, 生命科学, 2006, 第 5 作者
（381） Binding interaction of quercetin-3-��-galactoside and its synthetic derivatives with SARS-CoV 3CL pro: Structure���activity relationship studies reveal salient pharmacophore features, BIOORGANICMEDICINALCHEMISTRY, 2006, 第 8 作者
（382） Towards discovering dual functional inhibitors against both wild type and K103N mutant HIV-1 reverse transcriptases: molecular docking and QSAR studies on 4,1-benzoxazepinone analogues, JOURNALOFCOMPUTERAIDEDMOLECULARDESIGN, 2006, 第 6 作者  通讯作者
（383） 虚拟筛选与新药发现, Virtual screening and new drug discovery, 生命科学, 2005, 第 5 作者
（384） 基于基因功能的创新药物研究, 生命科学, 2005, 第 1 作者
（385） 水溶液中H3O+-苯相互作用的Car-Parrinello动力学模拟, 2005, 第 2 作者
（386） 钙和1，3，5，7-环辛四烯的电子转移反应研究, 2005, 第 2 作者
（387） 雌激素受体和选择性雌激素受体调节剂的研究进展, Research progress in estrogen receptor and selective estrogen receptor modulators, 中国药物化学杂志, 2005, 第 4 作者
（388） 阳离子-体系相互作用的理论研究, 化学世界, 2000, 第 3 作者
（389） 8α—OH马尾杉碱B的结构鉴定：——NMR谱分析及密度泛函理论研究, 化学学报, 2000, 第 3 作者
（390） 生物大分子体系量子化学计算方法新进展, New Advances in Quantum Chemistry Calculation Methods of Biomacromolecular System, 化学进展, 1999, 第 1 作者
（391） 阳离子—π体系相互作用的理论研究：Ⅱ.铵离子—二苯复合物体系的密度 …, 化学学报, 1999, 第 1 作者
（392） 生物体系中电子转移机理的理论研究：Ⅲ.含金属螺环化合物的分子内电子转移, 中国科学. B辑, 化学, 1999, 第 3 作者
（393） Molecular modeling on kappa opioid receptor and its interaction with, 中国药理学报, 1999, 第 2 作者
（394） 阳离子－π体系相互作用的理论研究Ⅲ.碱金属阳离子-苯复合物体系的量子化学研究, 化学学报, 1999, 第 6 作者
（395） 阳离子—π体系相互作用的理论研究：Ⅲ.碱金属阳离子—苯复合物体系 …, 化学学报, 1999, 第 2 作者
（396） 生物体系中电子转移机理的理论研究——Ⅲ含金属螺环化合物的分子内电子转移, 中国科学(B辑), 1999, 第 3 作者
（397） 阳离子－π体系相互作用的理论研究Ⅱ.铵离子－二苯复合物体系的密度泛函研究, 化学学报, 1999, 第 9 作者
（398） 生物体系中电子转移机理的研究.II.分子间电子转移及电子供、受体间不同基团的影响, 化学学报, 1998, 第 5 作者
（399） 基于酶三维结构的乙酰胆碱酯酶抑制剂石杉碱甲及类似物研究, 自然科学进展, 1998, 第 3 作者
（400） 生物体系中电子转移机理的研究 Ⅱ.分子间电子转移及电子供、受体间不同基团的影响, Theoretical Study on the Electron Transfer in Biological System ���.Intermolecular Electron Tansfer and the Effects of Different Electron Donor and Acceptor, 化学学报, 1998, 第 3 作者
（401） 抗早老性痴呆症天然产物石杉碱甲的红外光谱与简正分析：量 …, 中国科学：B辑, 1998, 第 1 作者
（402） 阳离子-π体系相互作用的理论研究——Ⅰ.铵离子-苯复合物构型及相互作用的密度泛函研究, 中国科学(B辑), 1998, 第 2 作者
（403） 配体-受体相互作用的计算机模拟及其在药物设计中的应用, Computer Modeling for Interaction of Ligands and Receptors and Their Applications in Drug Design, 化学进展, 1998, 第 5 作者
（404） 石杉碱甲—AChE复合物中石杉碱甲的结构特征—量子化学研究, 化学学报, 1998, 第 8 作者
（405） 一种分子溶液构象搜寻方法, 科学通报, 1998, 第 6 作者
（406） 抗早老性痴呆症天然产物石杉碱甲的红外光谱与简正分析——量子化学密度函数理论（DFT）研究, 中国科学(B辑), 1998, 第 1 作者
（407） 银杏内酯及其类似物溶剂化的量子化学研究, 中国科学(B辑), 1998, 第 5 作者
（408） 银杏内酯及其类似物溶剂化的量子化学研究, 中国科学：B辑, 1998, 第 4 作者
（409） 生物体系中电子转移机理的理论研究——Ⅰ.一种计算电子转移的方法及在螺环化合物中的应用, 化学学报, 1998, 第 5 作者
（410） 配体活性构象搜寻方法及其应用研究——Ⅰ.搜寻方法及凝血酶抑制剂活性构象的搜寻, 中国科学(B辑 化学), 1997, 第 12 作者
（411） 石杉碱甲类化合物定量构效关系的量子化学研究, 中国药物化学杂志, 1997, 第 1 作者
（412） 一种基于配体-受体相互作用的活性构象搜寻方法, 科学通报, 1997, 第 7 作者
（413） 木素磺酸铁（II）合物的合成条件及动力学, 江苏农学院学报, 1996, 第 1 作者
（414） 木质素磺酸钠的溶解性与pH值的关系, 江苏农学院学报, 1996, 第 5 作者
（415） 保水种衣对小麦幼苗生长及产量的影响, 江苏农学院学报, 1996, 第 3 作者

（1） 基于候选化合物和靶标结构的组合集中库设计：药物发现方法及应用, Focused Library Design Based on Hit and Target Structures: Method and Application in Drug Discovery, John Wiley Sons, 1900-01, 第 1 作者
（2） 高等药物化学, Advanced Medicinal Chemistry, 化学工业出版社, 2011-05, 第 5 作者
（3） 实用药物化学, The Practice of Medicinal Chemistry (3rd Edition), 科学出版社, 2012-06, 第 2 作者
（4） 新药研发案例研究, Case Study on Drug Discovery and Development, 化学工业出版社, 2014-03, 第 5 作者

   

（ 1 ） 药物与靶标的结合及解离速率常数计算模拟方法发展及 应用研究, 负责人, 国家任务, 2023-01--2026-12
（ 2 ） 新方法平台在药物先导化合物设计优化中的应用与实验验证, 负责人, 国家任务, 2022-11--2027-10
（ 3 ） 基于计算模拟及核磁共振技术的抗哮喘和抗耐药菌的活性化合物优化, 负责人, 国家任务, 2022-05--2025-04
（ 4 ） 针对蛋白质机器动态结构的药物设计技术, 负责人, 国家任务, 2016-07--2021-06
（ 5 ） 靶标蛋白可药性构象的预测方法发展及其在药物设计中的应用, 负责人, 国家任务, 2016-01--2019-12
（ 6 ） 多发性骨髓瘤潜在新靶标TRIP13抑制剂的结构优化研究, 负责人, 中国科学院计划, 2016-01--2017-12
（ 7 ） 中国被忽视热带病防治关键技术国际合作研究, 参与, 国家任务, 2014-04--2017-04
（ 8 ） 计算生物学方法发展研究, 负责人, 其他国际合作项目, 2013-03--2018-02
（ 9 ） 卤键打分函数及其在药物设计中的应用研究, 负责人, 国家任务, 2013-01--2016-12
（ 10 ） 新药研发与蛋白质折叠数值模拟软件系统及应用, 负责人, 国家任务, 2012-01--2015-12
（ 11 ） 基于B-Raf激酶V600E突变体的抗肿瘤候选药物研究, 负责人, 国家任务, 2012-01--2015-12
（ 12 ） 抗糖尿病及肿瘤先导化合物研究, 负责人, 其他国际合作项目, 2011-03--2014-03
（ 13 ） 中国热带病创新药物及诊断试剂国际合作研究, 参与, 国家任务, 2011-01--2013-12
（ 14 ） Molecular recognition of ABC family transporters a, 负责人, 其他国际合作项目, 2010-08--2012-07
（ 15 ） 化学创新药物研发体系建设-数据集成管理技术平台, 负责人, 国家任务, 2009-01--2011-12
（ 16 ） 药物作用新靶标、新机制和新分子实体发现方法与应用, 参与, 国家任务, 2008-01--2013-12

（1）药物设计学及其在老药新用与新药研发中的应用   2023中国药学会药物化学学术会议暨中欧药物化学研讨会   2023-10-07
（2）分子模拟及人工智能在新冠病毒药物发现及其免疫逃逸风险预测中的应用研究   第十一届国际分子模拟与人工智能应用学术会议   2023-05-06
（3）Efficient MD simulation methods of protein conformation change   第十四届全国计算（机）化学会议   2017-11-17
（4）Developing New Simulation Methods for Identifying Protein Conformation for Drug Design and Discovery   第十二届天然化合物会议   2017-09-06
（5）The Complexity and Application of Halogen Bond between Ligand and Protein   中国药物化学学术会议2017   2017-08-28
（6）Computational Study and Application of Halogen Bonding between Drug and Target Protein   朱维良   2016-06-07
（7）基于超级计算的抗病毒药物的快速发现与优化   香山会议   2016-05-22
（8）The halogen bonding interaction between drug and target protein and its scoring function   第十届世界华人药物化学研讨会   2016-01-19
（9）胍基-精氨酸作用及其在药物设计中的潜在应用   第十三届全国计算（机）化学学术会议   2015-12-20
（10）The Application of Computational Chemistry in New Drug Research   国际计算科学与工程第19届年会   2015-06-18
（11）Unusual Interactions between drug receptor and ligands   2015年皇后镇分子生物学（上海）会议   2015-03-19
（12）Simulating large scale conformation change for understanding protein function    2015年皇后镇分子生物学（上海）会议   2014-03-13
（13）The Cooperation Mechanism of Aromatic Sandwich for Basal Activity in Beta3 Adrenergic Receptor by MD Simulation and Bioassay   朱维良   2010-12-17
（14）Discovering and optimizing drug leads based on MD simulation and virtual screening   朱维良   2009-03-22
（15）Discovering New Drug Leads based on Functional Conformation from Molecular Dynamics Simulations   朱维良   2008-11-13
（16）Discovering small organic compounds as drug leads against Dengue virus   朱维良   2008-11-03
（17）Exploring Functional Conformations of Target Protein for Drug Discovery by Molecular Dynamics Simulations   朱维良   2008-10-16
（18）Molecular Dynamics Simulations in Drug Discovery Design   朱维良   2008-06-29
（19）Cation–π Interaction: Intermolecular Interaction or Chemical Bonding   朱维良   2007-09-23
（20）Cation–π Interaction: Intermolecular Interaction or Chemical Bonding   朱维良   2007-09-14
（21）Discovering New Drug Leads via Target-Focused Library Design   朱维良   2007-04-17
（22）Why does ？-secretase Zymogen Possess Catalytic Activity. Molecular Modeling and Molecular Dynamics Simulation Studies   朱维良   2007-04-16
（23）Discovering Drug Leads with High Drug-likeness by Virtual Screening and Combinatorial Chemistry   朱维良   2006-12-04
（24）PDF Enzyme is a Potential Target for Anti-Helicobacter pylori Drugs   朱维良   2006-11-05
（25）Additivity of Cation-π Interactions: ab initio Computational Studies on TMA–(Benzene)n (n=1-4) complexes   朱维良   2006-10-05
（26）Discovering Drug Leads against SARS through Virtual Screening and Bioassay   第七届中日药物设计与开发研讨会   朱维良   2006-09-05
（27）How Do Small Ligands Regulate PAFR (Platelet-Activating Factor Receptor) Modeling MD Simulations   朱维良   2006-08-05
（28）How do agonist and antagonist regulate the conformation of PAF receptor   朱维良   2006-07-06
（29）Discovering Antibacterial Compounds through MD Simulations and   朱维良   2006-05-06

已指导学生

陈磊  博士研究生  100720-药物设计学  

冯钰  博士研究生  100720-药物设计学  

蔡海燕  博士研究生  100720-药物设计学  

李宁  博士研究生  100720-药物设计学  

朱雪莲  博士研究生  100720-药物设计学  

徐志建  博士研究生  100720-药物设计学  

王进安  博士研究生  100720-药物设计学  

杨卓  博士研究生  100720-药物设计学  

朱剑明  博士研究生  100720-药物设计学  

周云飞  博士研究生  1007Z1-药物设计学  

陈照强  博士研究生  1007Z1-药物设计学  

王桂敏  博士研究生  1007Z1-药物设计学  

刘鹏  博士研究生  1007Z1-药物设计学  

阿米娜·阿不拉  博士研究生  070303-有机化学  

朱正诞  博士研究生  1007Z1-药物设计学  

奚萌宇  硕士研究生  105500-药学  

彭诚  博士研究生  1007Z1-药物设计学  

周丽萍  博士研究生  1007Z1-药物设计学  

张勇  博士研究生  070303-有机化学  

杨延青  硕士研究生  0780Z1-药物设计学  

孙海国  博士研究生  1007Z1-药物设计学  

马敏斐  硕士研究生  0780Z1-药物设计学  

石禹龙  博士研究生  1007Z1-药物设计学  

李晓梅  博士研究生  070303-有机化学  

米尔尼沙·阿不都热依木  博士研究生  070303-有机化学  

现指导学生

李锦添  博士研究生  1007Z1-药物设计学  

韩子涧  博士研究生  1007Z1-药物设计学  

吴乐云  博士研究生  1007Z1-药物设计学  

罗睿童  硕士研究生  0780Z1-药物设计学  

田亚鑫  硕士研究生  105500-药学  

石峪成  硕士研究生  0780Z1-药物设计学  

朱紫裕  硕士研究生  105500-药学