会议专题

第四届国际分子模拟与信息技术应用学术会议(The 4th International Conference of Molecular Simulations and Applied Informatics Technologies)

总文献量: 128篇会议类型: 国际会议会议地点: 广州主办单位: 中国化学会;华南师范大学会议日期: 2008-11-01

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First-principles study of the surface energy and work function of Ⅲ-Ⅴ semiconductor compounds

W.Liu W.T.Zheng Q.Jiang

A comparative molecular dynamics study on thermostability of human and chicken prion proteins

Hong-Fang Ji Hong-Yu Zhang

Density functional theory study of catalysis of Ir atoms deposited on γ-Al2O3 (001) surface

Yongchang Chen Chuying Ouyang Siqi Shi Zhaolin Sun Lijuan Song

QSARs for Rate Constants of OH Reactions with Organic Pollutants: Algorithm, Application Domain, Validation, and Mechanistic Interpretation

Yanan Wang Jingwen Chen Xuehua Li Fei Li Xianliang Qiao

Drug Viz: a Cytoscape plugin for visualizing and analyzing small molecule drugs in biological networks

Bing Xiong Ke Liu Jie Wu David L.Burk Hualiang Jiang Jingkang Shen

The conserved N-terminal heliz of acylpeptide hydrolase from archaeon Aeropyrum perniz K1 is important for its hyperthermophilic activity

Zuoming Zhang Baisong Zheng Yanping Wang Yiqian Chen Giuseppe Manco Yan Feng

Modeling the binding modes of Kv1.5 potassium channel and blockers

Qian Yang Lupei Du Xiaojian Wang Minyong Li Qidong You

Density-functional study of small neutral and cationic bismuth clusters Bin and Bi+n(n=2-24)

H.K.Yuan H.Chen A.L.Kuang Y.Miao Z.H.Xiong

Theoretical investigation on the structure and electronic properties for three species of (N,N-bis(salicylidene)-ethylenediamine)zinc

Fang Xiao-hong Hao Yu-ying Han Pei-de Chi Mei Xu Bing-she

Geometry and electronic stability of tungsten encapsulated silicon nanotubes

Qi Peng Jiang Shen Nan-Xian Chen

Mechanical properties and damage tolerance of Y2SiO5

Ziqi Sun Jingyang Wang Meishuan Li Yanchun Zhou

π-Stacked Interactions in Ezplosive Crystals: Buffers against Ezternal Mechanical Stimuli

Chaoyang Zhang Xiaochuan Wang Hui Huang

Theoretical study on the stability and electronic property of Ag2SnO3

J.Feng B.Xiao J.C.Chen C.T.Zhou

A Pharmacophore Model and Database Searching for Serotonin 2A Antagonists

Huifang Liu Xin Zhang Wei Fu

Humanization of an Anti-CD34 Monoclonal Antibody by Complementarity-Zetermining Region Grafting Based on Computer-assisted Molecular Modelling

Sheng Hou Bohua Li Ling Wang Weizhu Qian Dapeng Zhang Xueyu Hong Hao Wang Yajun Guo

Structural Insights into the Interactions of Ligand and G-quadruplez

Jin-Qiang Hou Jia-Heng Tan Zhi-Shu Huang Lian-Quan Gu

Why Is the C-terminus of Aβ(1-42) More Unfolded than That of Aβ(1-40)? Clues from Hydrophobic Interaction

Liang Shen Hong-Fang Ji Hong-Yu Zhang

Glass Transition of Low-Density Amorphous Water and Related Structures

C.He J.S.Lian Q.Jiang

Investigation of Density, Detonation Velocity and Impact Sensitivity of Aromatic Nitro-compounds by Quantum Chemistry and QSPR Method

LAI Wei-peng LIAN Peng WANG Bo-zhou GEZhong-xue XUE Yong-qiang

Pharmacophore-based structure optimization of anqiotensin convertinq enzyme inhibitory peptide

WANG Wei SHEN Sheng ong FENG FengQin HE GuoQing WANG ZhanLi