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Molecular docking

Toll-Like Receptor 7 Agonists: Chemical Feature Based Pharmacophore Identification and Molecular Docking Studies

Hui Yu, Hongwei Jin, Lidan Sun, Liangren Zhang, Gang Sun, Zhanli Wang, Yongchun Yu

published 20 Mar 2013

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Identification of Inhibitor Binding Site in Human Sirtuin 2 Using Molecular Docking and Dynamics Simulations

Sugunadevi Sakkiah, Mahreen Arooj, Manian Rajesh Kumar, Soo Hyun Eom, Keun Woo Lee

published 28 Jan 2013

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Substrate Recognition and Motion Mode Analyses of PFV Integrase in Complex with Viral DNA via Coarse-Grained Models

Jianping Hu, Ming Liu, Dianyong Tang, Shan Chang

published 24 Jan 2013

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Inhibition of P-Glycoprotein by HIV Protease Inhibitors Increases Intracellular Accumulation of Berberine in Murine and Human Macrophages

Weibin Zha, Guangji Wang, Weiren Xu, Xuyuan Liu, Yun Wang, Beth S. Zha, Jian Shi, Qijin Zhao, Phillip M. Gerk, Elaine Studer, Phillip B. Hylemon, William M. Pandak Jr, Huiping Zhou

published 23 Jan 2013

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Activation of Hydrogen Peroxide to Peroxytetradecanoic Acid Is Responsible for Potent Inhibition of Protein Tyrosine Phosphatase CD45

Alicja Kuban-Jankowska, Jack A. Tuszynski, Philip Winter, Magdalena Gorska, Narcyz Knap, Michal Wozniak

published 27 Dec 2012

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Identification of Novel Piperazinylquinoxaline Derivatives as Potent Phosphoinositide 3-Kinase (PI3K) Inhibitors

Peng Wu, Yi Su, Xianghong Guan, Xiaowen Liu, Jiankang Zhang, Xiaowu Dong, Wenhai Huang, Yongzhou Hu

published 14 Aug 2012

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Prediction of Molecular Targets of Cancer Preventing Flavonoid Compounds Using Computational Methods

Hanyong Chen, Ke Yao, Janos Nadas, Ann M. Bode, Margarita Malakhova, Naomi Oi, Haitao Li, Ronald A. Lubet, Zigang Dong

published 31 May 2012

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Antibody Recognition of Cancer-Related Gangliosides and Their Mimics Investigated Using in silico Site Mapping

Mark Agostino, Elizabeth Yuriev, Paul A. Ramsland

published 20 Apr 2012

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Targeting Acetylcholinesterase: Identification of Chemical Leads by High Throughput Screening, Structure Determination and Molecular Modeling

Lotta Berg, C. David Andersson, Elisabet Artursson, Andreas Hörnberg, Anna-Karin Tunemalm, Anna Linusson, Fredrik Ekström

published 30 Nov 2011

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Predicting P-Glycoprotein-Mediated Drug Transport Based On Support Vector Machine and Three-Dimensional Crystal Structure of P-glycoprotein

Zsolt Bikadi, Istvan Hazai, David Malik, Katalin Jemnitz, Zsuzsa Veres, Peter Hari, Zhanglin Ni, Tip W. Loo, David M. Clarke, Eszter Hazai, Qingcheng Mao

published 04 Oct 2011

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Understanding Lignin-Degrading Reactions of Ligninolytic Enzymes: Binding Affinity and Interactional Profile

Ming Chen, Guangming Zeng, Zhongyang Tan, Min Jiang, Hui Li, Lifeng Liu, Yi Zhu, Zhen Yu, Zhen Wei, Yuanyuan Liu, Gengxin Xie

published 29 Sep 2011

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Molecular Basis of NDM-1, a New Antibiotic Resistance Determinant

Zhongjie Liang, Lianchun Li, Yuanyuan Wang, Limin Chen, Xiangqian Kong, Yao Hong, Lefu Lan, Mingyue Zheng, Cai Guang-Yang, Hong Liu, Xu Shen, Cheng Luo, Keqin Kathy Li, Kaixian Chen, Hualiang Jiang

published 24 Aug 2011

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Predicting Inactive Conformations of Protein Kinases Using Active Structures: Conformational Selection of Type-II Inhibitors

Min Xu, Lu Yu, Bo Wan, Long Yu, Qiang Huang

published 27 Jul 2011

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