1007Z1-药物设计学

基于结构的药物分子设计
蛋白质与配体的识别分子机制研究

2005-07--以色列魏茨曼科学研究所   博士后
2001-09--中国科学院上海药物研究所   博士
1999-09--华东师范大学化学系   硕士
1995-09--华东师范大学化学系   学士

   

2009-10~现在, 中国科学院上海药物研究所, ****，课题组长
2005-07~现在, 以色列魏茨曼科学研究所, 博士后
2004-07~现在, 中国科学院上海药物研究所, 助理研究员
2001-09~现在, 中国科学院上海药物研究所, 博士
1999-09~现在, 华东师范大学化学系, 硕士
1995-09~现在, 华东师范大学化学系, 学士

药物化学（药物设计）

   

（1） 中国青年女科学家奖, 国家级, 2022
（2） 树兰医学青年奖, 其他, 2020
（3） 药明康德生命化学研究奖, 其他, 2020
（4） 中国科学院优秀导师奖, 院级, 2020
（5） 上海市“科技系统工匠“, 省级, 2020
（6） 国家百千万人才工程“有突出贡献中青年专家”, 国家级, 2020
（7） 中科院-诺和诺德长城教授奖, , 部委级, 2009
（8） 全国百篇优秀博士论文, , 国家级, 2006

（ 1 ） 一类氰基化合物、其制备方法及用途, 2022, 第 2 作者, 专利号: PCT/CN2022/122384

（ 2 ） 一类黄芩素衍生物、其制备方法和用途, 2022, 第 2 作者, 专利号: PCT/CN2022/117692

（ 3 ） 二苄基丁内酯糖苷类化合物、其制备方法和应用, 2022, 第 1 作者, 专利号: CN202211078981.2

（ 4 ） 杨梅素和二氢杨梅素磷酸酯类化合物在防治新冠肺炎药物中的应用, 2022, 第 2 作者, 专利号: PCT/CN2022/078851

（ 5 ） 一类酰胺类化合物、制备方法及其应用, 2021, 第 4 作者, 专利号: CN202111615267.8

（ 6 ） 邻苯三酚及其衍生物作为共价配体反应弹头的用途, 2021, 第 1 作者, 专利号: CN113679701A

（ 7 ） 苯乙醇苷类化合物及其组合物在制备防治新冠肺炎药物中的应用, 2021, 第 2 作者, 专利号: CN113491703A

（ 8 ） 一种木蝴蝶多糖、其制备方法及用途, 2021, 第 4 作者, 专利号: CN113372459A

（ 9 ） 杨梅素类化合物在制备防治新冠肺炎药物中的应用, 2021, 第 3 作者, 专利号: CN113350330A

（ 10 ） 茶叶提取物及其组合物在抗冠状病毒中的应用, 2021, 第 1 作者, 专利号: CN113332363A

（ 11 ） 含黄芩的中药复方制剂在抗冠状病毒中的应用, 2021, 第 2 作者, 专利号: CN113288935A

（ 12 ） 金诺芬等老药及其组合物在抗单正链RNA病毒中的应用, 2021, 第 1 作者, 专利号: CN113289018A

（ 13 ） 奈非那韦在制备防治新冠肺炎药物中的应用, 2021, 第 3 作者, 专利号: CN113262224A

（ 14 ） 黄芩主要成分黄芩素、黄芩苷及其组合物在抗冠状病毒中的应用, 2021, 第 1 作者, 专利号: CN113244211A

（ 15 ） 黄芩、连翘、金银花主要成分及其组合物在抗冠状病毒中的应用, 2021, 第 1 作者, 专利号: CN113209164A

（ 16 ） 一种酮酰胺类化合物的药物用途, 2021, 第 10 作者, 专利号: CN113197895A

（ 17 ） 一种醛基类化合物的药物用途, 2021, 第 8 作者, 专利号: CN113181339A

（ 18 ） 牛蒡子苷与牛蒡子苷元在制备治疗和/或预防皮肤炎症的药物中的应用, 2021, 第 1 作者, 专利号: CN112823798A

（ 19 ） 基于固体颗粒乳化技术的包载牛蒡子苷类化合物的局部皮肤外用制剂及其制法与应用, 2021, 第 1 作者, 专利号: CN112823788A

（ 20 ） 2-芳基胺类化合物及其制备方法和应用, 2021, 第 1 作者, 专利号: CN112745237A

（ 21 ） 噁唑烷酮类化合物、其制备方法、用途及其药物组合物, 2020, 第 2 作者, 专利号: CN111825695A

（ 22 ） 四氢异喹啉类化合物、其制备方法、包含此类化合物的药物组合物及其用途, 2019, 第 1 作者, 专利号: CN110117271A

（ 23 ） 四氢异喹啉类化合物、其制备方法、包含此类化合物的药物组合物及其用途, 2019, 第 1 作者, 专利号: CN110117271A

（ 24 ） N-芳基磺酰胺类化合物，其药物组合物及其用途, 2019, 第 2 作者, 专利号: CN109651208A

（ 25 ） 杂环取代苯乙烯类化合物及其用途, 2018, 第 3 作者, 专利号: CN105439975B

（ 26 ） 一类含磺酰胺的二氢噻唑酮类化合物及其药物组合物和用途, 2016, 第 8 作者, 专利号: CN105481790A

（ 27 ） 杂环取代苯乙烯类化合物及其用途, 2016, 第 3 作者, 专利号: CN105439975A

（ 28 ） 2,4-二取代-环烷基d嘧啶类化合物及其用途, 2014, 第 2 作者, 专利号: CN103910716A

（ 29 ） 一类二氢噻唑酮类化合物及其药物组合物和用途, 2014, 第 5 作者, 专利号: CN103833671A

（ 30 ） 苯基1,2-异噁唑或苯基1,2-吡唑类化合物及其用途, 2014, 第 7 作者, 专利号: CN103724269A

（ 31 ） 阻止阿尔茨海默氏症Aβ多肽纤维化的小分子抑制剂及其制备方法、药物组合物和应用, 2008, 第 2 作者, 专利号: CN101100416A

   

（1） Ginkgolic acids inhibit SARS-CoV-2 and its variants by blocking the spike protein/ACE2 interplay, INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES, 2023, 第11作者
（2） Spatiotemporal and global profiling of DNA-protein interactions enables discovery of low-affinity transcription factors, Nature Chemistry, 2023, 第 9 作者
（3） Structure-based design of potent peptidomimetic inhibitors covalently targeting SARS-CoV-2 papain-like protease, International Journal of Molecular Sciences, 2023, 通讯作者
（4） Preventive and therapeutic benefits of nelfinavir in rhesus macaques and human beings infected with SARS-CoV-2, SIGNAL TRANSDUCTION AND TARGETED THERAPY, 2023, 第 20 作者
（5） Dipyridamole interacts with the N-terminal domain of HSP90 and antagonizes the function of the chaperone in multiple cancer cell lines, BIOCHEMICAL PHARMACOLOGY, 2023, 第 8 作者
（6） Design, synthesis and biological evaluation of covalent peptidomimetic 3CL protease inhibitors containing nitrile moiety, Bioorganic & Medicinal Chemistry, 2023, 第 8 作者
（7） Discovery, synthesis and mechanism study of 2,3,5-substituted 1,2,4-thiadiazoles as covalent inhibitors targeting 3C-Like protease of SARS-CoV-2, EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, 2023, 第 13 作者
（8） Bioactive compounds from Huashi Baidu decoction possess both antiviral and anti-inflammatory effects against COVID-19, Proceedings of the National Academy of Sciences of the United States of America, 2023, 第 27 作者
（9） Unraveling the catalytic mechanism of SARS-CoV-2 papain-like protease with allosteric modulation of C270 mutation using multiscale computational approaches, Chemical Science, 2023, 通讯作者
（10） High-throughput screening of SARS-CoV-2 main and papain-like protease inhibitors, PROTEIN & CELL, 2023, 第 25 作者
（11） Discovery of Polyphenolic Natural Products as SARS-CoV-2 M-pro Inhibitors for COVID-19, PHARMACEUTICALS, 2023, 通讯作者
（12） Potent and Selective RIPK1 Inhibitors Targeting Dual-Pockets for the Treatment of Systemic Inflammatory Response Syndrome and Sepsis, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2022, 第 8 作者
（13） Structure-based design of a novel inhibitor of the ZIKA virus NS2B/NS3 protease, BIOORGANIC CHEMISTRY, 2022, 通讯作者
（14） A multi-targeting drug design strategy for identifying potent anti-SARS-CoV-2 inhibitors, A multi-targeting drug design strategy for identifying potent anti-SARS-CoV-2 inhibitors, ACTA PHARMACOLOGICA SINICA, 2022, 第 9 作者
（15） Discovery of 10H-Benzobpyrido2,3-e1,4oxazine AXL Inhibitors via Structure-Based Drug Design Targeting c-Met Kinase, JOURNAL OF MEDICINAL CHEMISTRY, 2022, 通讯作者
（16） Design, Synthesis, and Biological Evaluation of Peptidomimetic Aldehydes as Broad-Spectrum Inhibitors against Enterovirus and SARS-CoV-2, JOURNAL OF MEDICINAL CHEMISTRY, 2022, 通讯作者
（17） Identification of Cysteine 270 as a Novel Site for Allosteric Modulators of SARS-CoV-2 Papain-Like Protease, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2022, 通讯作者
（18） Bispecific prodrug nanoparticles circumventing multiple immune resistance mechanisms for promoting cancer immunotherapy, Bispecific prodrug nanoparticles circumventing multiple immune resistance mechanisms for promoting cancer immunotherapy, ACTA PHARMACEUTICA SINICA B, 2022, 第 7 作者
（19） In vitro and in vivo evaluation of the main protease inhibitor FB2001 against SARS-CoV-2, ANTIVIRAL RESEARCH, 2022, 第 9 作者
（20） Small-Molecule Thioesters as SARS-CoV-2 Main Protease Inhibitors: Enzyme Inhibition, Structure-Activity Relationships, Antiviral Activity, and X-ray Structure Determination, JOURNAL OF MEDICINAL CHEMISTRY, 2022, 通讯作者
（21） In silico screening-based discovery of novel covalent inhibitors of the SARS-CoV-2 3CL protease, EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, 2022, 通讯作者
（22） Cocktail polysaccharides isolated from Ecklonia kurome against the SARS-CoV-2 infection, CARBOHYDRATE POLYMERS, 2022, 通讯作者
（23） Efficient discovery of potential inhibitors for SARS-CoV-2 3C-like protease from herbal extracts using a native MS-based affinity-selection method, JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS, 2022, 通讯作者
（24） Identification of pyrogallol as a warhead in design of covalent inhibitors for the SARS-CoV-2 3CL protease, NATURE COMMUNICATIONS, 2021, 通讯作者
（25） Design, synthesis, and biological evaluation of tetrahydroisoquinolines derivatives as novel, selective PDE4 inhibitors for antipsoriasis treatment, EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, 2021, 通讯作者
（26） Design and development of an oral remdesivir derivative VV116 against SARS-CoV-2, CELL RESEARCH, 2021, 第 9 作者
（27） 抗新冠肺炎药物研究进展, Recent Progress in Drug Development against COVID-19, 中国生物工程杂志, 2021, 第 1 作者
（28） Drug discovery and development targeting the life cycle of SARS-CoV-2, FUNDAMENTAL RESEARCH, 2021, 通讯作者
（29） Discovery of novel inhibitors against main protease (Mpro) of SARS-CoV-2 via virtual screening and biochemical evaluation, BIOORGANIC CHEMISTRY, 2021, 通讯作者
（30） Kinetics-Driven Drug Design Strategy for Next-Generation Acetylcholinesterase Inhibitors to Clinical Candidate, JOURNAL OF MEDICINAL CHEMISTRY, 2021, 第 14 作者
（31） USP28 and USP25 are downregulated by Vismodegib in vitro and in colorectal cancer cell lines, FEBS JOURNAL, 2021, 第 9 作者
（32） Structural basis for chemokine recognition and receptor activation of chemokine receptor CCR5, NATURE COMMUNICATIONS, 2021, 通讯作者
（33） Identification of phosphodiesterase-4 as the therapeutic target of arctigenin in alleviating psoriatic skin inflammation, JOURNAL OF ADVANCED RESEARCH, 2021, 通讯作者
（34） What coronavirus 3C-like protease tells us: From structure, substrate selectivity, to inhibitor design, MEDICINAL RESEARCH REVIEWS, 2021, 通讯作者
（35） Species differences in the CYP3A-catalyzed metabolism of TPN729,a novel PDE5 inhibitor, Species differences in the CYP3A-catalyzed metabolism of TPN729,a novel PDE5 inhibitor, 中国药理学报:英文版, 2021, 第 5 作者
（36） Identification of Highly Selective Lipoprotein-Associated Phospholipase A2 (Lp-PLA2) Inhibitors by a Covalent Fragment-Based Approach, JOURNAL OF MEDICINAL CHEMISTRY, 2020, 通讯作者
（37） Anti-inflammatory signaling through G protein-coupled receptors, Anti-inflammatory signaling through G protein-coupled receptors, 中国药理学报：英文版, 2020, 第 3 作者
（38） Allosteric Regulation of Hsp90 alpha's Activity by Small Molecules Targeting the Middle Domain of the Chaperone, ISCIENCE, 2020, 通讯作者
（39） Structural basis of ligand binding modes at the human formyl peptide receptor 2, NATURE COMMUNICATIONS, 2020, 通讯作者
（40） DC591017, a phosphodiesterase-4 (PDE4) inhibitor with robust anti-inflammation through regulating PKA-CREB signaling, BIOCHEMICAL PHARMACOLOGY, 2020, 第 10 作者
（41） Potential treatment of COVID-19 by inhibitors of human dihydroorotate dehydrogenase, Potential treatment of COVID-19 by inhibitors of human dihydroorotatedehydrogenase, PROTEIN & CELL, 2020, 第 1 作者
（42） Exploration of Fragment Binding Poses Leading to Efficient Discovery of Highly Potent and Orally Effective Inhibitors of FABP4 for Anti-inflammation, JOURNAL OF MEDICINAL CHEMISTRY, 2020, 通讯作者
（43） Anti-SARS-CoV-2 activities in vitro of Shuanghuanglian preparations and bioactive ingredients, Anti-SARS-CoV-2 activities in vitro of Shuanghuanglian preparations and bioactive ingredients, ACTA PHARMACOLOGICA SINICA, 2020, 通讯作者
（44） Structural basis for inhibition of the RNA-dependent RNA polymerase from SARS-CoV-2 by remdesivir, SCIENCE, 2020, 通讯作者
（45） Structure-based design of antiviral drug candidates targeting the SARS-CoV-2 main protease, SCIENCE, 2020, 通讯作者
（46） Structure of M-pro from SARS-CoV-2 and discovery of its inhibitors, NATURE, 2020, 第 3 作者
（47） In Silico Screening-Based Discovery of Novel Inhibitors of Human Cyclic GMP-AMP Synthase: A Cross-Validation Study of Molecular Docking and Experimental Testing, JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2020, 通讯作者
（48） Diterpenoids from the Root Bark of Pinus massoniana and Evaluation of Their Phosphodiesterase Type 4D Inhibitory Activity, JOURNAL OF NATURAL PRODUCTS, 2020, 通讯作者
（49） Exogenous FABP4 interferes with differentiation, promotes lipolysis and inflammation in adipocytes, ENDOCRINE, 2020, 第 5 作者
（50） Discovery and Development of a Series of Pyrazolo3,4-dpyridazinone Compounds as the Novel Covalent Fibroblast Growth Factor Receptor Inhibitors by the Rational Drug Design, JOURNAL OF MEDICINAL CHEMISTRY, 2019, 第 16 作者
（51） 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, 通讯作者
（52） Structure-Aided Identification and Optimization of Tetrahydro-isoquinolines as Novel PDE4 Inhibitors Leading to Discovery of an Effective Antipsoriasis Agent, JOURNAL OF MEDICINAL CHEMISTRY, 2019, 通讯作者
（53） Structural basis for ligand recognition of the human thromboxane A(2) receptor, NATURE CHEMICAL BIOLOGY, 2019, 第 7 作者
（54） Design and synthesis of 2-(4,5,6,7-tetrahydrothienopyridin-2-yl)-benzoimidazole carboxamides as novel orally efficacious Poly(ADP-ribose)polymerase (PARP) inhibitors, EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, 2018, 通讯作者
（55） 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, 通讯作者
（56） Iron dysregulates APP processing accompanying with sAPP alpha cellular retention and beta-secretase inhibition in rat cortical neurons, ACTA PHARMACOLOGICA SINICA, 2018, 通讯作者
（57） Application of ITC-Based Characterization of Thermodynamic and Kinetic Association of Ligands With Proteins in Drug Design, FRONTIERS IN PHARMACOLOGY, 2018, 通讯作者
（58） Recent Trends and Applications of Molecular Modeling in GPCR-Ligand Recognition and Structure-Based Drug Design, INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 2018, 通讯作者
（59） The Molecular Mechanism Underlying Ligand Binding to the Membrane-Embedded Site of a G-Protein-Coupled Receptor, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2018, 通讯作者
（60） Crystal structure of the human 5-HT1B serotonin receptor bound to an inverse agonist, CELL DISCOVERY, 2018, 第 18 作者
（61） Discovery, optimization and biological evaluation for novel c-Met kinase inhibitors, EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, 2018, 通讯作者
（62） Structure-Guided Discovery of Novel, Potent, and Orally Bioavailable Inhibitors of Lipoprotein-Associated Phospholipase A2, JOURNAL OF MEDICINAL CHEMISTRY, 2017, 通讯作者
（63） Structural and Thermodynamic Characterization of Protein-Ligand Interactions Formed between Lipoprotein-Associated Phospholipase A2 and Inhibitors, JOURNAL OF MEDICINAL CHEMISTRY, 2016, 通讯作者
（64） Structure-Based Discovery of PDEs Inhibitors, CURRENT TOPICS IN MEDICINAL CHEMISTRY, 2016, 通讯作者
（65） NMR-based platform for fragment-based lead discovery used in screening BRD4-targeted compounds, ACTA PHARMACOLOGICA SINICA, 2016, 第 8 作者
（66） Varied Probability of Staying Collapsed/Extended at the Conformational Equilibrium of Monomeric Aβ40 and Aβ42., SCIENTIFIC REPORTS, 2015, 第 5 作者
（67） Understanding Voltage Gating of Providencia stuartii Porins at Atomic Level., PLOS COMPUTATIONAL BIOLOGY, 2015, 第 7 作者
（68） Palladium-catalyzed N-arylation of 2-aminobenzothiazole-4-carboxylates/carboxamides: facile synthesis of PARP14 inhibitors, TETRAHEDRON, 2014, 第 8 作者
（69） Discovery of Anilinopyrimidines as Dual Inhibitors of c-Met and VEGFR-2: Synthesis, SAR, and Cellular Activity., ACS MEDICINAL CHEMISTRY LETTERS, 2014, 通讯作者
（70） Identification of a new series of potent diphenol HSP90 inhibitors by fragment merging and structure-based optimization, BIOORGANIC & MEDICINAL CHEMISTRY LETTERS, 2014, 第11作者
（71） Novel fatty acid binding protein 4 (FABP4) inhibitors: Virtual screening, synthesis and crystal structure determination., Eur. J. Med. Chem., 2014, 
（72） Thermodynamic and structural characterization of halogen bonding in protein-ligand interactions: a case study of PDE5 and its inhibitors., JOURNAL OF MEDICINAL CHEMISTRY, 2014, 通讯作者
（73） Discovery of potent N-(isoxazol-5-yl)amides as HSP90 inhibitors, EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, 2014, 通讯作者
（74） Design, synthesis, and biological evaluation of a series of benzode1,7naphthyridin-7(8H)-ones bearing a functionalized longer chain appendage as novel PARP1 inhibitors., JOURNAL OF MEDICINAL CHEMISTRY, 2013, 通讯作者
（75） Microsecond molecular dynamics simulation of Aβ_(42) and identification of a novel dual inhibitor of Aβ_(42) aggregation and BACE1 activity, ACTA PHARMACOLOGICA SINICA, 2013, 第 5 作者
（76） Discovery of pyrazole as C-terminus of selective BACE1 inhibitors, EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, 2013, 第 14 作者
（77） Virtual screening and structure-based discovery indole acylguanidines as potent β-secretase (BACE1) inhibitors., Molecules, 2013, 通讯作者
（78） Design, synthesis and biological evaluation of bivalent ligands against A 1 –D 1 receptor heteromers, ACTA PHARMACOLOGICA SINICA, 2013, 第 8 作者
（79） Exploration of the 5-bromopyrimidin-4(3H)-ones as potent inhibitors of PDE5., BIOORGANIC & MEDICINAL CHEMISTRY LETTERS, 2013, 其他（合作组作者）
（80） 基于片段的药物发现方法进展, 药学学报, 2013, 第 6 作者
（81） Fragment-Based Drug Discovery of 2-Thiazolidinones as Inhibitors of the Histone Reader BRD4 Bromodomain, JOURNAL OF MEDICINAL CHEMISTRY, 2013, 第 6 作者
（82） Cyanobacterial Peptides as a Prototype for the Design of Potent beta-Secretase Inhibitors and the Development of Selective Chemical Probes for Other Aspartic Proteases, JOURNAL OF MEDICINAL CHEMISTRY, 2012, 通讯作者
（83） Structure insights into mechanisms of ATP hydrolysis and the activation of human heat-shock protein 90, Structure insights into mechanisms of ATP hydrolysis and the activation of human heat-shock protein 90, 生物化学与生物物理学报：英文版, 2012, 第11作者
（84） Structure insights into mechanisms of ATP hydrolysis and the activation of human heat-shock protein 90, ACTA BIOCHIMICA ET BIOPHYSICA SINICA, 2012, 第11作者
（85） Multisubstituted quinoxalines and pyrido2,3-dpyrimidines: synthesis and SAR study as tyrosine kinase c-Met inhibitors., BIOORGANIC & MEDICINAL CHEMISTRY LETTERS, 2012, 第 10 作者
（86） Flexibility of the flap in the active site of BACE1 as revealed by crystal structures and molecular dynamics simulations., ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY, 2012, 通讯作者
（87） Flexibility of the flap in the active site of BACE1 as revealed by crystal structures and MD simulations., Acta Crystallogr. D (Biol. Crystallogr.), 2012, 通讯作者
（88） Cyanobacterial peptides as a prototype for the design of potent β-secretase inhibitors and the development of selective chemical probes for other aspartic proteases., J. Med. Chem., 2012, 通讯作者
（89） Dynamic behaviour of ubiquitin receptor S5a in free and complex with Κ48-linked diubiquitin., Mol. Simulat., 2012, 通讯作者
（90） Design, synthesis, and pharmacological evaluation of monocyclic pyrimidinones as novel inhibitors of PDE5., JOURNAL OF MEDICINAL CHEMISTRY, 2012, 第 17 作者
（91） 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, 通讯作者
（92） Long Route or Shortcut? A Molecular Dynamics Study of Traffic of Thiocholine within the Active-Site Gorge of Acetylcholinesterase, BIOPHYSICAL JOURNAL, 2010, 通讯作者
（93） 老年痴呆相关蛋白靶标结构与功能关系的分子动力学模拟, 中国科学院研究生院学报, 2009, 第 1 作者
（94） 老年痴呆相关蛋白靶标结构与功能关系的分子动力学模拟（英文）, Molecular dynamics simulations studies on the structure-function relationship of protein targets related to Alzheimer＇s disease, 中国科学院研究生院学报, 2009, 第 1 作者
（95） Induced-fit of preexisting equilibrium dynamics Lessons from protein crystallography and MD simulations on acetylcholinesterase and implications for structure-based drug design., Prot. Sci., 2008, 第 1 作者
（96） Flexibility of aromatic residues in the active-site gorge of acetylcholinesterase: X-ray vs MD., Biophys. J., 2008, 第 1 作者
（97） Detailed mechanism for AmtB conducting NH4+/NH3: Molecular dynamics simulations, BIOPHYSICAL JOURNAL, 2007, 第 2 作者
（98） Molecular dynamics of nicotinic acetylcholine receptor correlating biological functions, CURRENT PROTEIN & PEPTIDE SCIENCE, 2006, 第 1 作者
（99） 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 1 作者
（100） Blocking of the nicotinic acetylcholine receptor ion channel by chlorpromazine, a noncompetitive inhibitor: A molecular dynamics simulation study., THE JOURNAL OF PHYSICAL CHEMISTRY. B, 2006, 第 1 作者
（101） Conformational dynamics of the nicotinic acetylcholine receptor channel: a 35-ns molecular dynamics simulation study., JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2005, 
（102） Influence of water molecule on cation-p interaction: ab initio second order M?ller-Plesset perturbation theory (MP2) calculations., 2005, 第 1 作者
（103） Conformational transition of amyloid b-peptide, PNAS, 2005, 第 1 作者
（104） 拉伸分子动力学模拟配体-受体相互作用, 中国科学：B辑, 2004, 第 1 作者
（105） Steered molecular dynamics simulations of protein-ligand interactions, Steered molecular dynamics simulations of protein-ligand interactions, 中国科学：化学英文版, 2004, 
（106） How does huperzine A enter and leave the binding gorge of acetylcholinesterase steered molecular dynamics simulation., 2003, 第 1 作者
（107） Novel thieno2,3-bquinoline-procaine hybrid molecules: A new class of allosteric SHP-1 activators evolved from PTP1B inhibitors, CHINESE CHEMICAL LETTERS, 第 8 作者

   

（ 1 ） 基于结构的药物设计, 负责人, 国家任务, 2015-01--2017-12
（ 2 ） 基于蛋白质-蛋白质相互作用机制的抗老年痴呆药物分子设计, 负责人, 国家任务, 2012-01--2015-12
（ 3 ） 基于GPCR 结构与功能的药物发现关键技术发展与平台建设, 参与, 国家任务, 2012-01--2015-12
（ 4 ） 针对蛋白质机器动态结构的药物设计技术, 参与, 国家任务, 2016-06--2021-05
（ 5 ） 以戈谢氏病为原型的神经退行性疾病治疗靶标研究, 负责人, 国家任务, 2016-10--2019-09
（ 6 ） 癌症、糖尿病与感染性疾病新药研究与软件应用验证, 负责人, 国家任务, 2017-07--2020-12
（ 7 ） 新冠病毒木瓜样蛋白酶的别构位点及别构抑制剂发现研究, 负责人, 国家任务, 2023-01--2026-12
（ 8 ） 整合多元技术平台快速发现抗COVID-19先导化合物, 参与, 地方任务, 2020-10--2023-09
（ 9 ） 靶向Lp-PLA2共价键抑制剂的发现及其体内药效和示踪功能研究, 负责人, 国家任务, 2019-01--2022-12
（ 10 ） 牛蒡子苷作为抗皮肤炎症候选新药的发现研究, 负责人, 地方任务, 2021-01--2022-12
（ 11 ） 基于新结构的抗银屑病候选新药的临床前研究, 负责人, 地方任务, 2019-04--2022-03
（ 12 ） 罕见病-神经病变型戈谢氏病的治疗策略研究, 负责人, 地方任务, 2018-04--2021-03
（ 13 ） 靶向PDE4的抗银屑病候选新药的个性化特征研究, 负责人, 中国科学院计划, 2019-01--2020-12
（ 14 ） 化湿败毒颗粒体外抗SARS-CoV-2的药效物质基础及作用机制研究, 负责人, 其他国际合作项目, 2020-01--2021-12

（1）新冠病毒蛋白酶的抑制剂发现与新药研发   中国化学会第十二届全国化学生物学学术会议   2023-04-14
（2）Structure-based discovery of flavonoids as novel inhibitors of SARS-CoV-2 3CL protease   The 3rd Annual Conference of the Pan-Balkan Alliance of Natural Products and Drug Discovery Associations (PANDA)   2021-11-01
（3）基于药效构象的先导化合物发现与优化   2021绿色制药莫干山国际会议暨长三角药物化学研讨会   2021-10-15
（4）Key Water Molecules and Halogen Bonding in Structure-based PDE5-ligand Design   第十二届中美华人化学教授会议   2016-06-23
（5）Understanding Functional Conformations of Providencia stuartii Porins at Atomic Level   中德双边会议   2016-06-20
（6）The dynamics relevant to ligand traffic in AChE   2015-12-09
（7）Structure-based Design of Potent PDE5 inhibitors.   2015年皇后镇分子生物学（上海）会议——药物发现与前沿技术   2015-03-19
（8）Structure-based Design and Discovery of Potent Phosphodiesterase type 5 Inhibitors   第12届上海结构生物学合作网络会议   2013-12-07
（9）基于结构的PDE5抑制剂设计与发现   2013年全国药物化学学术会议   2013-11-01
（10）Abeta的构象转变及其聚集机制研究   第十二届全国计算（机）化学学术会议   2013-10-21
（11）The dynamic behavior of aromatic residues along the active-site gorge of AChE and their relationship to ligand traffic   2013-05-05
（12）The dynamic behavior of aromatic residues along the active-site gorge of AChE and their relationship to ligand traffic   2012-06-03
（13）抗老年痴呆症靶标蛋白质的动力学模拟研究（AChE）   第八届上海结构生物学合作网络会议   2011-10-22
（14）Rational Design of Potent Phosphodiesterase 5 Inhibitors   2011-09-19
（15）年痴呆症相关药物靶标的分子动力学模拟研究   第十一届全国计算（机）化学学术会议   2011-08-05