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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：24/0  |  提交时间：2021/05/24
Identify potent SARS-CoV-2 main protease inhibitors via accelerated free energy perturbation-based virtual screening of existing drugs 期刊论文
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2020, 卷号: 117, 期号: 44, 页码: 27381-27387
作者:  Li, Zhe;  Li, Xin;  Huang, Yi-You;  Wu, Yaoxing;  Liu, Runduo
收藏  |  浏览/下载：75/0  |  提交时间：2020/12/24
Structural basis for the inhibition of SARS-CoV2 main protease by Indian medicinal plant-derived antiviral compounds 期刊论文
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2020, 页码: 9
作者:  Saravanan, Konda Mani;  Zhang, Haiping;  Senthil, Renganathan;  Vijayakumar, Kevin Kumar;  Sounderrajan, Vignesh
收藏  |  浏览/下载：118/0  |  提交时间：2020/12/10
Unveiling conformational dynamics changes of H-Ras induced by mutations based on accelerated molecular dynamics 期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2020, 卷号: 22, 期号: 37, 页码: 21238-21250
作者:  Chen, Jianzhong;  Wang, Wei;  Pang, Laixue;  Zhu, Weiliang
收藏  |  浏览/下载：27/0  |  提交时间：2020/12/21
Mechanistic in silico modeling of bisphenols to predict estrogen and glucocorticoid disrupting potentials 期刊论文
SCIENCE OF THE TOTAL ENVIRONMENT, 2020, 卷号: 728, 页码: 1-11
作者:  Chen, Qinchang;  Zhou, Chengzhuo;  Shi, Wei;  Wang, Xiaoxiang;  Xia, Pu
收藏  |  浏览/下载：20/0  |  提交时间：2021/09/14
An inverted BiI3/PCBM binary quasi-bulk heterojunction solar cell with a power conversion efficiency of 1.50% 期刊论文
NANO ENERGY, 2020, 卷号: 73
作者:  Kang, Jian;  Chen, Shan;  Zhao, Xiaole;  Yin, Huajie;  Zhang, Weiping
收藏  |  浏览/下载：74/0  |  提交时间：2020/11/26
Effects of self-interstitial atom on behaviors of hydrogen and helium in tungsten 期刊论文
PHYSICA SCRIPTA, 2020, 卷号: 95
作者:  You, Yu-Wei;  Sun, Jingjing;  Kong, Xiang-Shan;  Wu, Xuebang;  Xu, Yichun
收藏  |  浏览/下载：16/0  |  提交时间：2020/11/26
乙肝核心病毒样颗粒稳定性的分子动力学模拟研究 学位论文
: 中国科学院大学, 2020
作者:  马艳艳
收藏  |  浏览/下载：17/0  |  提交时间：2021/09/07
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：28/0  |  提交时间：2020/07/01
Accurate prediction of relative binding affinities of a series of HIV-1 protease inhibitors using semi-empirical quantum mechanical charge 期刊论文
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2020, 页码: 8
作者:  Peng, Cheng;  Wang, Jinan;  Xu, Zhijian;  Cai, Tingting;  Zhu, Weiliang
收藏  |  浏览/下载：24/0  |  提交时间：2020/07/01

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