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CORC

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Substitution Effect of the Trifluoromethyl Group on the Bioactivity in Medicinal Chemistry: Statistical Analysis and Energy Calculations 期刊论文
JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2020, 卷号: 60, 期号: 12, 页码: 6242-6250
作者:  Abula, Amina;  Xu, Zhijian;  Zhu, Zhengdan;  Peng, Cheng;  Chen, Zhaoqiang
收藏  |  浏览/下载：26/0  |  提交时间：2021/05/24
SAMPL6 host-guest binding affinities and binding poses from spherical-coordinates-biased simulations 期刊论文
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2020, 卷号: 34, 期号: 5, 页码: 589-600
作者:  Sun, Zhaoxi;  He, Qiaole;  Li, Xiao;  Zhu, Zhengdan
收藏  |  浏览/下载：31/0  |  提交时间：2020/07/01
The effects of implicit modeling of nonpolar solvation on protein folding simulations 期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2018, 卷号: 20, 期号: 27, 页码: 18410-18419
作者:  Shao, Qiang;  Zhu, Weiliang
收藏  |  浏览/下载：9/0  |  提交时间：2019/01/08
Assessing AMBER force fields for protein folding in an implicit solvent 期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2018, 卷号: 20, 期号: 10, 页码: 7206-7216
作者:  Shao, Oiang;  Zhu, Weiliang
收藏  |  浏览/下载：23/0  |  提交时间：2019/01/08
CHARMM-GUI 10 years for biomolecular modeling and simulation 期刊论文
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2017, 卷号: 38, 期号: 15, 页码: 1114-1124
作者:  Jo, Sunhwan;  Cheng, Xi;  Lee, Jumin;  Kim, Seonghoon;  Park, Sang-Jun
收藏  |  浏览/下载：22/0  |  提交时间：2019/01/08
Zinc ion-induced conformational changes in new Delphi metallo-beta-lactamase 1 probed by molecular dynamics simulations and umbrella sampling 期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2017, 卷号: 19, 期号: 4, 页码: 3067-3075
作者:  Chen, Jianzhong;  Wang, Jinan;  Zhu, Weiliang
收藏  |  浏览/下载：19/0  |  提交时间：2019/01/08
The effects of organic solvents on the folding pathway and associated thermodynamics of proteins: a microscopic view 期刊论文
SCIENTIFIC REPORTS, 2016, 卷号: 6
作者:  Yu, Yuqi;  Wang, Jinan;  Shao, Qiang;  Shi, Jiye;  Zhu, Weiliang
收藏  |  浏览/下载：17/0  |  提交时间：2019/01/08
Free energy landscape for the binding process of Huperzine A to acetylcholinesterase 期刊论文
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2013, 卷号: 110, 期号: 11, 页码: 4273-4278
作者:  Bai, Fang;  Xu, Yechun;  Chen, Jing;  Liu, Qiufeng;  Gu, Junfeng
收藏  |  浏览/下载：17/0  |  提交时间：2019/01/08
Enhanced sampling molecular dynamics simulation captures experimentally suggested intermediate and unfolded states in the folding pathway of Trp-cage miniprotein 期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2012, 卷号: 137, 期号: 12
作者:  Shao, Qiang;  Shi, Jiye;  Zhu, Weiliang
收藏  |  浏览/下载：12/0  |  提交时间：2019/01/08
How Does Halogen Bonding Behave in Solution? A Theoretical Study Using Implicit Solvation Model 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY A, 2011, 卷号: 115, 期号: 17, 页码: 4467-4475
作者:  Lu, Yunxiang;  Li, Haiying;  Zhu, Xiang;  Zhu, Weiliang;  Liu, Honglai
收藏  |  浏览/下载：9/0  |  提交时间：2019/01/08

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