会议专题

The 5th International Conference of Molecular Simulations and Applied Informatics Technologies(第五届国际分子模拟与信息技术应用学术会议 ICMS&I)

总文献量: 160篇会议类型: 国际会议会议地点: 武汉主办单位: 中国化学会;华中师范大学;创腾科技有限公司;中科院上海药物研究所会议日期: 2010-09-01

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Crystal structure and stability of magnesium borohydride from first principles

Xiang-Feng Zhou Quang-Rui Qian Jian Zhou Bo Xu Yongjun Tian Hui-Tian Wang

Structure Prediction and Analysis of Endoglucanases of Two Edible Fungi

Tingting Huang Zhuolin Yi Canquan Mao

A density functional theory study of the one-dimensional alane

Yan-Hong Cui Jian-Guo Wang W Xu

Three-Dimensional Model of Lanosterol 14α-Demethylase from Cryptococcus neoformans: Active-Site Characterization and Insights into Azole Binding

Chunquan Sheng Wannian Zhang Zhenyuan Miao Haitao Ji Jianzhong Yao Wenya Wang Xiaoying Che Guoqiang Dong Jiaguo Lü Wei Guo

Conformational sampling on acid-sensing ion channel 1 (ASIC1): implication for a symmetric conformation

Huaiyu Yang Ye Yu Wei-Guang Li Tian-Le Xu Hualiang Jiang

Hardness of α- and β-Si3-nCnN4 (n=0,1, 2, 3) crystals

H.J.Du D.C.Li J.L.He D.L.Yu B.Xu Z.Y.Liu H.-T.Wang Y.J.Tian

Site of metabolism prediction for six biotransformations mediated by cytochromes P450

Mingyue Zheng Xiaomin Luo Qiancheng Shen Yong Wang Yun Du Weiliang Zhu Hualiang Jiang

Theoretical study of stabilities and electronic properties of the vacancy and carbon-doping defects in zigzag boron nitride nanoribbons

Shaobin Tang Zexing Cao

Pharmacophore Based Drug Design Approach as a Practical Process in Drug Discovery

Qingzhi Gao Lulu Yang Yongqiang Zhu

Discovery of Selective Inhibitors Against EBNA1 via High Throughput In Silico Virtual Screening

Ning Li Scott Thompson David C.Schultz Weiliang Zhu Hualiang Jiang Cheng Luo Paul M.Lieberman

Rational optimization of tumor epitopes using in silico analysis-assisted substitution of TCR contact residues

Xiaoyun Shang Yuzhang Wu Li Wang Wei Niu Gang Meng Xiaolan Fu Bing Ni Zhihua Lin Zhao Yang Xiaolin Chen

Electron-accepting potential of solvents determines photolysis rates of polycyclic aromatic hydrocarbons: Experimental and density functional theory study

Jianping Shao Jingwen Chen Qing Xie Ying Wang Xuehua Li Ce Hao

Molecular dynamical simulation of the behavior of early precipitated stage in aging process in dilute Cu-Cr alloy

J.Feng B.Xiao L.Liu J.Chen Y.Du R.Zhou

Packing structures and periodic band calculations on DPO (2,5-dipicryl-1,3,4-oxadiazole)

Gui-xiang Wang Chun-hong Shi Xue-dong Gong Wei-hua Zhu He-ming Xiao

Understanding the Mechanism of Drug Resistance Due to a Codon Deletion in Protoporphyrinogen Oxidase through Computational Modeling

Ge-Fei Hao Xiao-Lei Zhu Feng-Qin Ji Li Zhang Guang-Fu Yang Chang-Guo Zhan

Computational study of the effect of organic linkers on natural gas upgrading in metal-organic frameworks

Wei Mu Dahuan Liu Qingyuan Yang Chongli Zhong

Diarylaniline Derivatives as a Distinct Class of HIV-1 Non-nucleoside Reverse Transcriptase Inhibitors

Bingjie Qin Shibo Jiang Kuo-Hsiung Lee Lan Xie Xingkai Jiang Hong Lu Xingtao Tian Florent Barbault Li Huang Keduo Qian Chin-Ho Chen Rong Huang

3D-pharmacophore models for selective κ-opioid receptor antagonists

Junjie Ding Xiaoqin Ding

First-Principles Study of the Electronic Structure, Optical Properties, and Lattice Dynamics of BC2N

Yanlu Li Weiliu Fan Honggang Sun Xiufeng Cheng Pan Li Xian Zhao Minhua Jiang

Molecular Dynamics Simulations of trans-1,4,5,8-Tetranitro-1,4,5,8-tetraazadecalin-Based Polymer-Bonded Explosives

Ling Qiu Wei-Hua Zhu Ji-Jun Xiao Wei Zhu He-Ming Xiao Hui Huang Jin-Shan Li