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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
Liquid-Crystalline Ionic Liquids as Ordered Reaction Media for the Diels-Alder Reaction 期刊论文
CHEMISTRY-A EUROPEAN JOURNAL, 2016, 卷号: 22, 期号: 45, 页码: 16113-16123
作者:  Gao, Yanan;  Slattery, John M.;  Shimizu, Karina;  Bruce, Duncan W.;  Canongia Lopes, Jose Nuno
收藏  |  浏览/下载：180/0  |  提交时间：2019/06/20
Thermal wave propagation in graphene studied by molecular dynamics simulations 期刊论文
2016, 2016
Wen-Jun Yao; Bing-Yang Cao; Wen-Jun Yao; Bing-Yang Cao
收藏  |  浏览/下载：5/0
Jarzynski matrix equality: Calculating the free-energy difference by nonequilibrium simulations with an arbitrary initial distribution 期刊论文
PHYSICAL REVIEW E, 2016, 卷号: 93, 期号: 4, 页码: 43312
作者:  Wan, B;  Yang, C;  Wang, YT;  Zhou, X
收藏  |  浏览/下载：11/0  |  提交时间：2019/04/08
Role of the Electrostatic Interactions in the Stabilization of Ionic Liquid Crystals: Insights from Coarse-Grained MD Simulations of an Imidazolium Model 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY B, 2016, 卷号: 120, 期号: 34, 页码: 9152-9160
作者:  Saielli, G;  Wang, YT
收藏  |  浏览/下载：19/0  |  提交时间：2019/04/08
Different nanostructures caused by competition of intra- and inter-beta-sheet interactions in hierarchical self-assembly of short peptides 期刊论文
JOURNAL OF COLLOID AND INTERFACE SCIENCE, 2016, 卷号: 464, 页码: 219-228
作者:  Zhou, P;  Deng, L;  Wang, YT;  Lu, JR;  Xu, H
收藏  |  浏览/下载：9/0  |  提交时间：2019/04/08
Free Energy Calculation for Base Pair Dissociation in a DNA Duplex 期刊论文
ACTA PHYSICO-CHIMICA SINICA, 2016, 卷号: 32, 期号: 5, 页码: 1282-1288
作者:  Wu, SG;  Feng, D
收藏  |  浏览/下载：13/0  |  提交时间：2019/04/08
Equilibrium sampling by reweighting nonequilibrium simulation trajectories 期刊论文
PHYSICAL REVIEW E, 2016, 卷号: 93, 期号: 3, 页码: 33309
作者:  Yang, C;  Wan, B;  Xu, S;  Wang, YT;  Zhou, X
收藏  |  浏览/下载：11/0  |  提交时间：2019/04/08
Study on the differences of Na- and Ca-montmorillonites in crystalline swelling regime through molecular dynamics simulation 期刊论文
Advanced Powder Technology, 2016, 卷号: 27, 期号: 2, 页码: 779-785
作者:  Zhang, Xian;  Yi, Hao;  Zhao, Yunliang;  Min, Fanfei;  Song, Shaoxian*
收藏  |  浏览/下载：35/0  |  提交时间：2019/12/04
Molecular Dynamics Simulations of the Orientation Effect on the Initial Plastic Deformation of Magnesium Single Crystals 期刊论文
Acta Metallurgica Sinica (English Letters), 2016, 卷号: 29, 期号: 3, 页码: 301-312
作者:  Zu, Qun;  Guo, Ya-Fang*;  Xu, Shuang;  Tang, Xiao-Zhi;  Wang, Yue-Sheng
收藏  |  浏览/下载：6/0  |  提交时间：2019/12/04

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