基本信息

朱维良  男  博导  中国科学院上海药物研究所
电子邮件: wlzhu@simm.ac.cn
通信地址: 上海浦东张江高科祖冲之路555号
邮政编码: 201203

研究领域

分子模拟与药物设计

药物化学

招生信息

药物设计学

药物化学

招生专业
100720-药物设计学
070320-计算机化学
招生方向
药物设计
分子模拟
计算化学

教育背景

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

工作经历

   
工作简历
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
社会兼职
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

教授课程

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

出版信息

   
发表论文
(1) Thermodynamics calculation of protein–ligand interactions by QM/MM polarizable charge parameters., Journal of biomolecular Structure & Dynamics, 2015, 通讯作者
(2) Effects of drug-resistant mutations on the dynamic properties of HIV-1 protease and inhibition by Amprenavir and Darunavir., Scientific Reports, 2015, 通讯作者
(3) A Comparative Study of Trypsin Specificity based on QM/MM Molecular Dynamics Simulation and QM/MM GBSA Calculation., Journal of biomolecular Structure & Dynamics, 2015, 通讯作者
(4) Probing Origin of Binding Difference of inhibitors to MDM2 and MDMX by Polarizable Molecular Dynamics Simulation and QM/MM-GBSA Calculation, Scientific Reports, 2015, 通讯作者
(5) Force fields and scoring functions for carbohydrate simulation, Carbohydrate Research, 2015, 通讯作者
(6) Separation and peroxisome proliferator-activated receptor-c agonist activity evaluation of synthetic racemic bavachinin enantiomers., Bioorg. Med. Chem. Lett., 2015, 通讯作者
(7) A quantum mechanics-based halogen bonding scoring function for protein-ligand interactions., Journal of molecular modeling, 2015, 通讯作者
(8) Increasing the sampling efficiency of protein conformational transition using velocity-scaling optimized hybrid explicit/implicit solvent REMD simulation, J. Chem. Phys, 2015, 通讯作者
(9) Like-Charge Guanidinium Pairing between Ligand and Receptor: An Unusual Interaction for Drug Discovery and Design?, J. Phys. Chem. B, 2015, 通讯作者
(10) Pd-catalyzed a-selective C(sp3)–H acetoxylation of amides through an unusual cyclopalladation mechanism, ChemComm, 2015, 通讯作者
(11) 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, 通讯作者
(12) Binding Modes of Three Inhibitors 8CA, F8A and I4A to A-FABP Studied Based on Molecular Dynamics Simulation., Plos one, 2014, 通讯作者
(13) Exploring Transition Pathway and Free-Energy Profile of Large-Scale Protein Conformational Change by Combining Normal Mode Analysis and Umbrella Sampling Molecular Dynamics, J. Phys. Chem B, 2014, 通讯作者
(14) Novel fatty acid binding protein 4 (FABP4) inhibitors: Virtual screening, synthesis and crystal structure determination., European Journal of Medicinal Chemistry, 2014, 通讯作者
(15) 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, 通讯作者
(16) Halogen Bond: Its Role beyond Drug–Target Binding Affinity for Drug Discovery and Development, J. Chem. Inf. Model, 2014, 通讯作者
(17) Two new sulfated sesquiterpenoids from Petasites tricholobus., Acta Pharmaceutica Sinica, 2014, 通讯作者
(18) Multi-algorithm and multi-model based drug target prediction and web server, Acta Pharmacologica Sinica, 2014, 通讯作者
(19) The conserved Lys-95 charged residue cluster is critical for the homodimerization and enzyme activity of human ribonucleotide reductase small subunit M2, J. Biol. Chem, 2014, 通讯作者
(20) Mapping Central α-Helix Linker Mediated Conformational Transition Pathway of Calmodulin via Simple Computational Approach., J. Phys. Chem. B, 2014, 通讯作者
(21) Ammonium transport proteins with changes in one of the conserved pore histidines have different performance in ammonia and methylamine conduction, PLoS One, 2013, 通讯作者
(22) Key targets and relevant inhibitors for the drug discovery of tuberculosis, Curr Drug Targets, 2013, 通讯作者
(23) The stabilization effect of dielectric constant and acidic amino acids on arginine-arginine (Arg-Arg) pairings: database survey and computational studies, J Phys Chem B, 2013, 通讯作者
(24) Overman rearrangement and PomeranzeFritsch reaction for the synthesis of benzoazepinoisoquinolones to discover novel antitumor agents, European Journal of Medicinal Chemistry, 2013, 通讯作者
(25) Structure-based design and synthesis of C-1- and C-4-modified analogs of zanamivir as neuraminidase inhibitors, J Med Chem, 2013, 通讯作者
(26) A knowledge-based halogen bonding scoring function for predicting protein-ligand interactions, J Mol Model, 2013, 通讯作者
(27) DC260126: a small-molecule antagonist of GPR40 that protects against pancreatic β-Cells dysfunction in db/db mice, PLoS One, 2013, 通讯作者
(28) Discovery of novel acetohydroxyacid synthase inhibitors as active agents against Mycobacterium tuberculosis by virtual screening and bioassay, J Chem Inf Model, 2013, 通讯作者
(29) Multiple Pharmacophore Models Combined with Molecular Docking: A Reliable Way for Efficiently Identifying Novel PDE4 Inhibitors with High Structural Diversity, J. Chem. Inf. Model, 2010, 通讯作者
(30) How Does Influenza Virus A Escape from Amantadine, J. Phys. Chem. B, 2010, 通讯作者
(31)  Molecular Dynamics Simulations on the Mechanism of Transporting Methylamine and Ammonia by Ammonium Transporter AmtB, J. Phys. Chem. B, 2010, 通讯作者
(32) Molecular docking and Structure-Activity Relationship Studies on Benzothiazole based non-peptidic BACE-1 inhibitors, Bioorganic Medicinal Chemistry Letters, 2010, 通讯作者
(33) DC260126, a small-molecular antagonist of GPR40, improves insulin tolerance but not glucose tolerance in obese Zucker rats, Biomedicine Pharmacotherapy, 2010, 通讯作者
(34) Identification of a sub-micromolar Nonpeptide Inhibitor of β-secretase with low neural cytotoxicity through In-silico Screening, Bioorganic Medicinal Chemistry Letters, 2010, 通讯作者
(35) Discovery of highly selective inhibitors of human fatty acid binding protein 4 (FABP4) by virtual screening, Bioorganic Medicinal Chemistry Letters, 2010, 通讯作者
(36)  Molecular docking and molecular dynamics simulation studies of GPR40 receptor–agonist interactions, Journal of Molecular Graphics and Modelling, 2010, 通讯作者
(37) Nonbonding interactions of organic halogens in biological systems: implications for drug discovery and biomolecular design,  Physical Chemistry Chemical Physics, 2010, 通讯作者
发表著作
( 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

科研活动

   
科研项目
( 1 ) 化学创新药物研发体系建设-数据集成管理技术平台, 主持, 国家级, 2009-01--2011-12
( 2 ) 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, 国家级, 2008-01--2013-12
( 3 ) Molecular recognition of ABC family transporters a, 主持, 研究所(学校), 2010-08--2012-07
( 4 ) 中国热带病创新药物及诊断试剂国际合作研究, 参与, 国家级, 2011-01--2013-12
( 5 ) 抗糖尿病及肿瘤先导化合物研究, 主持, 研究所(学校), 2011-03--2014-03
( 6 ) 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, 主持, 国家级, 2016-01--2019-12
( 7 ) 卤键打分函数及其在药物设计中的应用研究, 主持, 国家级, 2013-01--2016-12
( 8 ) 新药研发与蛋白质折叠数值模拟软件系统及应用, 主持, 国家级, 2012-01--2015-12
( 9 ) 计算生物学方法发展研究, 主持, 研究所(学校), 2013-03--2018-02
( 10 ) 多发性骨髓瘤潜在新靶标TRIP13抑制剂的结构优化研究, 主持, 部委级, 2016-01--2017-12
( 11 ) 中国被忽视热带病防治关键技术国际合作研究, 参与, 国家级, 2014-04--2017-04
( 12 ) 基于B-Raf激酶V600E突变体的抗肿瘤候选药物研究, 主持, 国家级, 2012-01--2015-12
参与会议
(1)Computational Study and Application of Halogen Bonding between Drug and Target Protein   朱维良   2016-06-07
(2)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
(3)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
(4)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
(5)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
(6)Unusual Interactions between drug receptor and ligands   2015年皇后镇分子生物学(上海)会议   2015-03-19
(7)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
(8)The Cooperation Mechanism of Aromatic Sandwich for Basal Activity in Beta3 Adrenergic Receptor by MD Simulation and Bioassay   朱维良   2010-12-17
(9)Discovering and optimizing drug leads based on MD simulation and virtual screening   朱维良   2009-03-22
(10)Discovering New Drug Leads based on Functional Conformation from Molecular Dynamics Simulations   朱维良   2008-11-13
(11)Discovering small organic compounds as drug leads against Dengue virus   朱维良   2008-11-03
(12)Exploring Functional Conformations of Target Protein for Drug Discovery by Molecular Dynamics Simulations   朱维良   2008-10-16
(13)Molecular Dynamics Simulations in Drug Discovery Design   朱维良   2008-06-29
(14)Cation–π Interaction: Intermolecular Interaction or Chemical Bonding   朱维良   2007-09-23
(15)Cation–π Interaction: Intermolecular Interaction or Chemical Bonding   朱维良   2007-09-14
(16)Discovering New Drug Leads via Target-Focused Library Design   朱维良   2007-04-17
(17)Why does ?-secretase Zymogen Possess Catalytic Activity. Molecular Modeling and Molecular Dynamics Simulation Studies   朱维良   2007-04-16
(18)Discovering Drug Leads with High Drug-likeness by Virtual Screening and Combinatorial Chemistry   朱维良   2006-12-04
(19)PDF Enzyme is a Potential Target for Anti-Helicobacter pylori Drugs   朱维良   2006-11-05
(20)Additivity of Cation-π Interactions: ab initio Computational Studies on TMA–(Benzene)n (n=1-4) complexes   朱维良   2006-10-05
(21)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
(22)How Do Small Ligands Regulate PAFR (Platelet-Activating Factor Receptor) Modeling MD Simulations   朱维良   2006-08-05
(23)How do agonist and antagonist regulate the conformation of PAF receptor   朱维良   2006-07-06
(24)Discovering Antibacterial Compounds through MD Simulations and   朱维良   2006-05-06

指导学生

已指导学生

陈磊  01  49598  

冯钰  01  49598  

蔡海燕  01  49598  

李宁  01  49598  

朱雪莲  01  49598  

徐志建  01  49598  

王进安  01  49598  

杨卓  01  49598  

朱剑明  01  49598  

周云飞  01  68263  

现指导学生

陈照强  01  68263  

朱正诞  02  67876  

王桂敏  01  68263  

彭诚   02  67876  

刘鹏  01  68263