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Combined Ligand/Structure-Based Virtual Screening and Molecular Dynamics Simulations of Steroidal Androgen Receptor Antagonists 期刊论文
BIOMED RESEARCH INTERNATIONAL, 2017
作者:  Wang, YW;  Han, R;  Zhang, HM;  Liu, HL;  Li, JZ
收藏  |  浏览/下载：9/0  |  提交时间：2017/05/09
Molecular mechanism of R-bicalutamide switching from androgen receptor antagonist to agonist induced by amino acid mutations using molecular dynamics simulations and free energy calculation 期刊论文
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2016, 卷号: 30, 期号: 1-12, 页码: 1189-1200
作者:  Liu, HL;  Han, R;  Li, JZ;  Liu, HX;  Zheng, LF
收藏  |  浏览/下载：3/0  |  提交时间：2017/05/09
Molecular Dynamics Simulations of the Permeation of Bisphenol A and Pore Formation in a Lipid Membrane 期刊论文
SCIENTIFIC REPORTS, 2016, 卷号: 6
作者:  Chen, L;  Chen, JL;  Zhou, GQ;  Wang, Y;  Xu, C
收藏  |  浏览/下载：1/0  |  提交时间：2017/01/13
Computational study on the binding and unbinding mechanism of HCV NS5B with the inhibitor GS-461203 and substrate using conventional and steered molecular dynamics simulations 期刊论文
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS, 2016, 卷号: 156, 页码: 72-80
作者:  Pan, DB;  Niu, YZ;  Ning, LL;  Zhang, Y;  Liu, HX
收藏  |  浏览/下载：5/0  |  提交时间：2017/01/12
Insights into mechanism of pyrido[2,3-d]pyrimidines as DYRK1A inhibitors based on molecular dynamic simulations 期刊论文
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, 2016, 卷号: 84, 期号: 8, 页码: 1108-1123
作者:  Li, JJ;  Tian, YL;  Zhai, HL;  Lv, M;  Zhang, XY
收藏  |  浏览/下载：3/0  |  提交时间：2017/01/12
Protective V127 prion variant prevents prion disease by interrupting the formation of dimer and fibril from molecular dynamics simulations 期刊论文
SCIENTIFIC REPORTS, 2016, 卷号: 6
作者:  Zhou, SY;  Shi, DF;  Liu, XW;  Liu, HX;  Yao, XJ
收藏  |  浏览/下载：3/0  |  提交时间：2017/01/11
Computational study on the unbinding pathways of B-RAF inhibitors and its implication for the difference of residence time: insight from random acceleration and steered molecular dynamics simulations 期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2016, 卷号: 18, 期号: 7, 页码: 5622-5629
作者:  Niu, YZ;  Li, SY;  Pan, DB;  Liu, HX;  Yao, XJ
收藏  |  浏览/下载：3/0  |  提交时间：2017/01/11
Investigation of allosteric modulation mechanism of metabotropic glutamate receptor 1 by molecular dynamics simulations, free energy and weak interaction analysis 期刊论文
SCIENTIFIC REPORTS, 2016, 卷号: 6
作者:  Bai, QF;  Yao, XJ
收藏  |  浏览/下载：5/0  |  提交时间：2017/01/10
Atomistic study of the copper cluster deposition on Si(001) and Si(111) surface 会议论文
Chinese Materials Congress on Methods of Design and Characterization of Materials, Research and Development of Technological Processes, 2015, Guiyang, China, July 10, 2015 - July 14, 2015
作者:  Gong, Hengfeng;  Li, Gongping;  Zhang, Shixu;  Lu, Wei;  Wang, Lumin
收藏  |  浏览/下载：2/0  |  提交时间：2017/01/20
Influence of Chirality of Crizotinib on Its MTH1 Protein Inhibitory Activity: Insight from Molecular Dynamics Simulations and Binding Free Energy Calculations 期刊论文
PLOS ONE, 2015, 卷号: 10, 期号: 12
作者:  Niu, YZ;  Pan, DB;  Shi, DF;  Bai, QF;  Liu, HX
收藏  |  浏览/下载：6/0  |  提交时间：2017/01/11

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