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Identification and biochemical characterization of DC07090 as a novel potent small molecule inhibitor against human enterovirus 71 3C protease by structure-based virtual screening 期刊论文
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, 2016, 卷号: 124, 页码: 981-991
作者:  Ma, Guang-Hui;  Ye, Yan;  Zhang, Dan;  Xu, Xin;  Si, Pei
收藏  |  浏览/下载：29/0  |  提交时间：2019/01/08
Free energy profiles of cocaine esterase-cocaine binding process by molecular dynamics and potential of mean force simulations 期刊论文
CHEMICO-BIOLOGICAL INTERACTIONS, 2016, 卷号: 259, 页码: 142-147
作者:  Zheng, Fang;  Zhang, Yuxin;  Huang, Xiaoqin;  Han, Keli;  Zhan, Chang-Guo
收藏  |  浏览/下载：23/0  |  提交时间：2017/10/29
Molecular Mechanism and Energy Basis of Conformational Diversity of Antibody SPE7 Revealed by Molecular Dynamics Simulation and Principal Component Analysis 期刊论文
SCIENTIFIC REPORTS, 2016, 卷号: 6
作者:  Chen, Jianzhong;  Wang, Jinan;  Zhu, Weiliang
收藏  |  浏览/下载：9/0  |  提交时间：2019/01/08
A molecular dynamics simulation investigation of the relative stability of the cyclic peptide octreotide and its deprotonated and its (cf3)-trp substituted analogs in different solvents 期刊论文
Bioorganic & medicinal chemistry, 2016, 卷号: 24, 期号: 20, 页码: 4936-4948
作者:  Smith, Lorna J.;  Whitta, Georgia Rought;  Dolenc, Jozica;  Wang, Dongqi;  van Gunsteren, Wilfred F.
收藏  |  浏览/下载：19/0  |  提交时间：2019/04/23
Strategy to Manipulate Molecular Orientation and Charge Mobility in D-A Type Conjugated Polymer through Rational Fluorination for Improvements of Photovoltaic Performances 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY C, 2016, 卷号: 120, 期号: 40, 页码: 22757-22765
作者:  Qiu, Meng
收藏  |  浏览/下载：22/0  |  提交时间：2017/01/03
Strategy to Manipulate Molecular Orientation and Charge Mobility in D-A Type Conjugated Polymer through Rational Fluorination for Improvements of Photovoltaic Performances 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY C, 2016, 卷号: 120, 期号: 40, 页码: 22757-22765
作者:  Qiu, Meng;  Zhu, Dangqiang;  Yang, Linyin;  Wan, Ning;  Han, Liangliang
收藏  |  浏览/下载：17/0  |  提交时间：2016/12/13
Effect of strain field on displacement cascade in tungsten studied by molecular dynamics simulation 期刊论文
NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 2016, 卷号: 384, 页码: 68-75
作者:  Wang, D.;  Gao, N.;  Wang, Z. G.;  Gao, X.;  He, W. H.
收藏  |  浏览/下载：18/0  |  提交时间：2018/05/31
Molecular dynamics simulations on tetraalkylammonium interactions with dodecyl sulfate micelles at the air/water interface 期刊论文
JOURNAL OF MOLECULAR LIQUIDS, 2016, 卷号: 222, 页码: 1085-1090
作者:  Liu, Guokui;  Li, Ruoxue;  Wei, Yaoyao;  Gao, Fengfeng;  Wang, Honglei
收藏  |  浏览/下载：16/0  |  提交时间：2017/01/03
Effect of strain field on displacement cascade in tungsten studied by molecular dynamics simulation 期刊论文
Nuclear instruments & methods in physics research section b-beam interactions with materials and atoms, 2016, 卷号: 384, 页码: 68-75
作者:  Wang, D.;  Gao, N.;  Wang, Z. G.;  Gao, X.;  He, W. H.
收藏  |  浏览/下载：31/0  |  提交时间：2019/05/09
Initial reaction mechanisms of cellulose pyrolysis revealed by ReaxFF molecular dynamics 期刊论文
FUEL, 2016, 卷号: 177, 期号: AUG, 页码: 130-141
作者:  Zheng, Mo;  Wang, Ze;  Li, Xiaoxia;  Qiao, Xianjie;  Song, Wenli
收藏  |  浏览/下载：19/0  |  提交时间：2016/07/15

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