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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Molecular Dynamics Simulation of Energy-Strain Relationship of bis-Phenol-A-Polycarbonate under Uniazial Tension

JIAN LIU WENJUN HU JIANPING WEI XIAOPING ZHAO TIENWG HE

The design, synthesis and biological evaluation of novel substituted purines as HIV-1 Tat-TAR inhibitors

Dekai Yuan Meizi He Ruifang Pang Ming Yang

Pharmacophore identification of Raf-1 kinase inhibitors

Tian Zhu Yu Jiao Ya-Dong Chen Xuan Wang Hui-Fang Li Lu-Yong Zhang Tao Lu

Density Functional Theoretical Study of Poly (p-phenylene) anionic derivative intercalated Layered Double Hydrozides composites materials

Dongpeng Yan Min Wei Jun Lu Jing Ma Xue Duan

Prediction of bioactivities for compounds in TCM by PASS

Wei XIE Jianhua YAO Lina XIE Min LING Ying HUANG Xiaojing YANG D.A.Filimonov A.A.Lagunin A.V.Zacharov V.V.Poroikov

Trend in crystal structure of layered ternary T-Al-C carbides (T = Sc, Ti, V, Cr, Zr, Nb, Mo, Hf, W, and Ta)

Jingyang Wang Yanchun Zhou Ting Liao Zhijun Lin

An inverse adhesion problem for eztracting interfacial pair potentials for the Al(001)/3C-SiC(001) nterface

Hanyue Zhao Nanxian Chen

Structural effects on the conformational transition of transferrin induced by binding of flavonoids with different numbers and positions of hydrozyl groups

Hongyan Dua Junfeng Xiang Yazhou Zhang Junfeng Xiang Yalin Tang Guangzhi Xu

A novel structure-based virtual screening model for the hERG channel blockers

Lupei Du Minyong Li Qidong You Lin Xia

Elastic and thermal properties of Zr2Al3C4: Ezperimental investigations and ab initio calculations

L F.He J.Y.Wang Y.W.Bao Y.C.Zhou

Structure and electronic properties of Pdrt clusters and their interactions with single Satom studied by density-functional theory

Guoli Qiu Mei Wang Guili Wang Xianfeng Diao Dongqiu Zhao Zuliang Du Yuncai Li

Defect-Induced Chemisorption of NOz on Carbon Nanotubes: A Density Functional Study

Shaobin Tang Zexing Cao

Indentification of Pharmacophore Model, Synthesis and biological evaluation of N-phenyl-1-arylamide and N-phenylbenzenesulfonamide derivatives as BACE 1 inhibitors

Wenhai Huang Haiping Yu Rong Sheng ia Li Yongzhou Hu

First-principles plane-wave pseudopotential method calculations for Cu alloying Mg2Ni hydride

J.Zhang D.W.Zhou P.Peng J.S.Liu

Synthesis, Physical, and Mechanical Properties of Bulk Zr3Al3C5 Ceramic

Lingfeng He Yanchun Zhou Yiwang Bao Zhijun Lin Jingyang Wang

γ-Y2Si2O7, a Machinable Silicate Ceramic: Mechanical Properties and Machinability

Ziqi Sun Yanchun Zhou Jingyang Wang Meishuan Li

Docking and molecular dynamics study on the inhibitory activity of coumarins to aldose reductase

Zhiguo Wang Baoping Ling Rui Zhang Yongjun Liu Chengbu Liu

Molecular Dynamics Simulation on Stability and Decomposition of SII Hydrogen hydrate

Chun-Yu Geng Qing-Zhen Han Hao Wu Li-Li Sun Hao Wen

Effect of composition on the formation of poly(DL-lactide) microspheres for drug delivery systems: Mesoscale simulations

Xindong Guo Lijuan Zhang Yu Qian Jian Zhou

Investigation on the interaction between a heterocyclic aminal derivative, SBDC, and human serum albumin

Qiuju Zhou Junfeng Xiang Yalin Tang Jiangpeng Liao Chuyi Yu Hong Zhang Lin Li Yueyang Yang Guangzhi Xu