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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Computational studies of the binding modes of A2a adenosine receptor antagonists

Y.Ye J.Wei X.Dai Q.Gao

Water clusters within nanoscale confinements from first-principles simulations

Lu Wang Fengyu Li Jijun Zhao

Potential synergism and inhibitors to multiple target enzymes of Xuefu Zhuyu Decoction in cardiac disease therapeutics: A comoutational approach

Qin Huang Xuebin Qiao Xiaojie Xu

Study on electronic structure and optoelectronic properties of silicon nanocrystals embedded in SiO2

ZHANG Min-gang LUO Chun-yun

The effect of heme on the conformational stability of micro-myoglobin

Hong-Fang Ji Liang Shen Rita Grandori Norbert M(u)ller

Molecular dynamics simulations of HIV-1 protease monomer: Assembly of N-terminus and C-terminus into β-sheet in water solution

Mao-Cai Yan Yu Sha Jian Wang Xu-Qiong Xiong Jin-Hong Ren Mao-Sheng Cheng

Pharmacophore modeling and virtual screening for designing potential PLK1 inhibitors

Hui-Yuan Wang Zhi-Xing Cao Lin-Li Li Pei-Du Jiang Ying-Lan Zhao Shi-Dong Luo Li Yang Yu-Quan Wei Sheng-Yong Yang

Computational analyses of JAK1 kinase domain: Subtle changes in the catalytic cleft influence inhibitor specificity

Xiaonan Zhang Yunwen Hu Zhenghong Yuan

First-principles study on the mechanical properties of vanadium carbides VC and V4C3

Hailiang Liu Jingchuan Zhu Yong Liu Zhonghong Lai

Homology Modeling and Molecular Docking of Locust Odorant Binding Protein

Wei-Xuan Wang Lei Han Ziding Zhang

Atomistic simulation on the structure and thermodynamic properties of the UCU5Al7 derivatives

Ping Qian Hui-Jun Tian Jiang Shen Nan-Xian Chen

First-principles study of wurtzite BC2N

Xiaoguang Luo Xiaoju Guo Zhongyuan Liu Julong He Dongli Yu Bo Xu Yongjun Tian Hui-Tian Wang

Identification of ligand features essential for HDACs inhibitors by pharmacophore modeling

Ya-dong Chen Yong-Jun Jiang Jian-Wei Zhou Qing-Sen Yu Qi-Dong You

Theoretical simulations on the structures and properties of some functional materials

Dongju Zhang Yongjun Liu Baiqing Li Chengbu Liu

The prediction for chromatographic retention indez of volatile compounds by MLR and PLS

Hui Cao Zu-Guang Li De-Long Shen

Template-Designed Synthesis of Open-Framework Zinc Phosphites with Eztra-Large 24-Ring Channels

Jiyang Li Li Li Jihong Yu Ruren Xu

The 3D structure of the defense-related rice protein Pir7b predicted by homology modeling and ligand binding studies

Quan Luo Wei-Wei Han Yi-Han Zhou Yuan Yao Ze-Sheng Li

First-principle study of interphase Ni3Sn in Sn-Ni alloy for anode of lithium ion battery

Hou Xian-Hua Hu She-Jun Li Wei-Shan Ru Qiang Zhao Ling-Zhi Yu Hong-Wen Huang Zhao-Wen

The geometric, optical and magnetic properties of the endohedral stannaspherenes M@Sn12(M = Ti, V, Cr, Mn, Fe, Co, Ni)

Xuan Chen Kaiming Deng Yuzhen Liu Chunmei Tang Yongbo Yuan Weishi Tan Xin Wang

A DFT Study on Electronic Structures and Catalysis of Ag12O6/VAg(111) for Ethylene Epozidation

W.Gao M.Zhao Q.Jiang