会议专题

第七届国际分子模拟与信息技术应用学术会议

总文献量: 163篇会议类型: 国内会议会议地点: 苏州主办单位: 中国化学会计算(机)化学专业委员会;中国科学院上海药物研究所;苏州大学会议日期: 2014-10-26

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DFT studies of the pH dependence of the reactivity of methanol on a Pd(111) surface

X.Q.Qi Z.D.Wei L.L.Li L.Li M.B.Ji Y.Zhang M.R.Xia X.L.Ma

Site-dependent catalytic activity of graphene oxides towards oxidative dehydrogenation of propane

Shaobin Tang Zexing Cao

An inhibition model of BPTI to unlinked dengue virus NS2B-NS3 protease

Hua Li Lei Zhu Shulin Hou Jing Yang Junfeng Wang Jinsong Liu

对气体分子渗透通过聚对二甲苯(PPX)晶体的理论研究

边亮舒远杰徐金宝王伟

Adsorption of 2,3,7,8-tetrochlorodibenzo-p-dioxins on intrinsic,defected, and Ti (N, Ag) doped graphene: a DFT study

Hongping Zhang Weidong He Xuegang Luo Xiaoyan Lin Xiong Lu

DFT study of difference caused by catalyst supports in Pt and Pd catalysis of oxygen reduction reaction

LI Li WEI ZiDong ZHANG Yi QI XueQiang XIA MeiRong ZHANG Jie SHAO ZhiGang SUN CaiXin

1,5-二氨基-1,2,3,4-四唑晶体的电子结构和特性的从头研究

尚静张建国张同来舒远杰张绍文黄辉胜

Molecular Dynamics Simulation on Interaction between Focal Adhesion Kinase and Its Four Inhibitors

Zhan Jiu-Yu Zheng Qing-Chuan

Molecular Modeling and MM-PBSA Free Energy Analysis of Endo-1,4-β-Xylanase from Ruminococcus albus 8

Dongling Zhan Lei Yu Hanyong Jin Shanshan Guan Weiwei Han

Catalytic Reduction of SO2 by CO over Pt/Aum(CO)n: A First-Principles Investigation

Guo-Ping Gao Shi-Hao Wei Xiang-Mei Duan

Characterization of Catalytic Activity and Structure of Selenocysteine-Containing hGSTZ1c-1c Based on Site-Directed Mutagenesis and Computational Analysis

Yang Yu Jian Song Yang Song Xiao Guo Yiding Han Jingyan Wei

The Effect of Conformational Variability of Phosphotriesterase upon N-acyl-L-homoserine Lactone and Paraoxon Binding:Insights from Molecular Dynamics Studies

Dongling Zhan Zhenhuan Zhou Shanshan Guan Weiwei Han

Exploring the Mechanism How tvMyb Recognizes and Binds dsDNA by Molecular Dynamics Simulations and Free Energy Calculations

Wei-Kang Li Qing-Chuan Zheng

保护锂负极和提高锂硫电池循环性能的一种有效途径

钱骥叶玉胜陈人杰吴锋

The derivatives of oseltamivir design passing through the important cleft of neuraminidase against influenza virus by de novo design

Wei-Bing Zhang Wen-Bo Liu Jing-Wei Wu Wei-Li Dong Shu-Qing Wang Run-Ling Wang

聚苯胺包覆Pt/C催化剂的电子结构与催化活性的密度泛函研究

李莉薛云夏美荣陈四国魏子栋

Exploring the Biologically Relevant Chemical Space for Drug Discovery

Zhi-Luo Deng Cai-Xia Du Xiao Li Ben Hu Zheng-Kun Kuang Rong Wang Shi-Yu Feng Hong-Yu Zhang De-Xin Kong

Pd/Au(100) alloy for vinyl acetate synthesis: Effects of surface properties on reagents adsorption

Minhua Zhang Qiufeng Hao Yingzhe Yu

对新型的富铝高能密度材料1,1-diamino-2,2-dinitroethylene的理论研究

边亮舒远杰熊建波王伟

Mechanical properties and chemical bonding characteristics of WC and W2C compounds

YangZhen Liu YeHua Jiang Rong Zhou Jing Feng