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中国科学院上海药物研究所药物发现与设计中心

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中国科学院上海药物研究所药物发现与设计中心 | dddc.ac.cn Reviews
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1 中国科学院上海药物研究所
2 药物发现与设计中心
3 陈凯先组
4 蒋华良组
5 朱维良组
6 沈建华组
7 顾健德组
8 许叶春组
9 spps
10 pdtd
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中国科学院上海药物研究所,药物发现与设计中心,陈凯先组,蒋华良组,朱维良组,沈建华组,顾健德组,许叶春组,spps,pdtd,tarfisdock,tarpred,pharmmapper,idrug,integrity,ncbi,drar cpi,网站维护中,notice,中国科学院上海药物研究所 药物发现与设计中心,上海市浦东新区张江高科技园区祖冲之路555号
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中国科学院上海药物研究所药物发现与设计中心 | dddc.ac.cn Reviews

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1

DDDC Publications

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Yingtao Liu,Yi Li, Zifu Huang,Zhijian Xu, Zhuo Yang, Zhuxi Chen, Kaixian Chen, Jiye Shi, Weiliang Zhu, Multi-algorithm and multi-model based drug target prediction and web server. Jinan Wang, Qiang Shao, Zhijian Xu, Yingtao Liu, Zhuo Yang,Benjamin P. Cossins,Hualiang Jiang, Kaixian Chen,Jiye Shi,Weiliang Zhu, 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. Qiang S...

2

DDDC

https://dddc.ac.cn/links.htm

Kuntz’s Dock Homepage at UCSF. Sussman’s Group at Weizmann. Theoretical molecular biophysics group at the MPI for biophysical chemistry. Dr Jianpeng Ma’s Group at Baylor College of Medicine and at Rice University. The RCSB Protein Data Bank. WILEY-VCH Angewandte Chemie International Home Page. Journal of Molecular Modeling. The EMBO Journal Online. Molecular Docking Tools from Garrett M. Morris' Home Page. Welcome to the NIST WebBook. Drug Discovery Today Current Issue. Journal of Biological Chemistry.

3

EMBO course 2004: Protein simulations and drug design

https://dddc.ac.cn/embo04/index.htm

Methods for protein simulations and drug design". Mon, 13/09/2004 - Fri, 24/09/2004. Drug Discovery and Design Center (DDDC). Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai. Essential dynamics for large-scale domain motions. Simulations of membrane proteins. Including protein flexibility into docking schemes. Free energy calculation: perturbation methods. Empirical scoring functions, virtual screening. Active site prediction and modelling. QM/MM for drug design. Molcular Mode...

4

DDDC

https://dddc.ac.cn/highlights.htm

在2000年世界前十名的药物中,抗炎药物Rofecoxib (Vioxx)和Celecoxib (Celebrex)是两个环氧化酶-2 COX-2 的抑制剂,它们一年的销售额超过40亿美元。 炎症反应被多种炎症介质所介导,其中花生四烯酸 Arachidonic Acid,AA 的代谢产物前列腺素 PGs 和白三烯 LTs 是其中重要的两个炎症介质。 晶体结构研究表明COX-2是一个同源二聚体的糖基化膜蛋白,单体由三个区组成 1 N-端的表皮生长因子结合区 2 膜结合区域 3 C-端的环氧化酶和过氧化酶活性的催化区域。 2003年5月13日Science上发表了SARS冠状病毒3CL蛋白酶的模建结构以及人的冠状病毒 HCoV 229E 和TGEV的晶体结构。 在动力学模拟中,在激酶的两端各加一 弹簧 实际为简谐弹性势 模拟真实情况下激酶所受到的分别来自两端的张力。 一种天然的分子石杉碱甲 Huperzine A ,中科院药物所从中药千层塔中发现的这种化合物分子,同样也是结合在AChE通道中的AChE抑制剂。

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The Molecular Design Laboratory SJTU

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Shanghai Ninth People's Hospital. Shanghai Sixth People's Hospital. Drug Discovery and Design Center. Shanghai Institute of Materia Medica (SIMM). Chinese Academy of Sciences. Homepage: http:/ www.dddc.ac.cn/. Department of Bioinformatics and Biostatistics. Shanghai Center for Bioinformation Technology. The Computational Chemical Biology Group. Shanghai Institute of Organic Chemistry. Chinese Academy of Sciences. Homepage: http:/ www.sioc-ccbg.ac.cn. Institute of Functional Nano and Soft Materials.

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Science

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Journal of the American Chemical Society. Journal of Organic Chemistry. Journal of Physical Chemistry. Journal of Chemical Physics. JOURNAL OF MOLECULAR STRUCTURE: THEOCHEM. JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA. Elsevier SDOS China Consortium. International Journal of Chemical Kinetics. International Journal of Quantum Chemistry. Journal of Computational Chemistry. Chemistry A European Journal. Journal of Chemical Physics (Express). Acta Crystallographica Section E.

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