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

文章浏览

Discovery and SAR of Thiazolidine-2,4-dione Analogues as Insulin-like Growth Factor-1 Receptor (IGF-1R) Inhibitors via Hierarchical Virtual Screening

Xiaofeng Liu Hua Xie Cheng Luo Linjiang Tong Yi Wang Ting Peng Jian Ding Hualiang Jiang Honglin Li

Effect of a biphenyl side chain of polyimide on the pretilt angle of liquid crystal molecules: molecular simulation and experimental studies

Ming Li Hua Lai Boxun Chen Xiangyang Liu Yi Gu

Thermal stability and elastic properties of Mg3Sb2 and Mg3Bi2 phases from first-principles calculations

D.W.Zhou J.S.Liu S.H.Xu P.Peng

PharmMapper server: a web server for potential drug target identification using pharmacophore mapping approach

Xiaofeng Liu Hualiang Jiang Sisheng Ouyang Biao Yu Yabo Liu Kai Huang Jiayu Gong Siyuan Zheng Zhihua Li Honglin Li

Evolutionary trace analysis of CYP51 family: implication for site-directed mutagenesis and novel antifungal drug design

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

Discovery of highly potent novel antifungal azoles by structure-based rational design

Wenya Wang Chunquan Sheng Xiaoying Che Haitao Ji Yongbing Cao Zhenyuan Miao Jianzhong Yao Wannian Zhang

Title: Verification of specific G-quadruplex structure by using a novel cyanine dye supramolecular assembly: Ⅱ. The binding characterization with specific intramolecular G-quadruplex and the recognizing mechanism

Qianfan Yang Guangzhi Xu Junfeng Xiang Shu Yang Qian Li Qiuju Zhou Aijiao Guan Xiufeng Zhang Hong Zhang Yalin Tang

Toward Reactive Separation of Butadiene from C4 Hydrocarbons Using Dithiolene Complexes: Theoretical prediction for a thermodynamics approach

Li-Li Sun Sheng-Fei Zhang Qing-Zhen Han Yue-Hong Zhao Hao Wen

Support vector machine and pharmacophore-based prediction models of multidrug-resistance protein 2 (MRP2) inhibitors

Hui Zhang Ming-Li Xiang Ying-Lan Zhao Yu-Quan Wei Sheng-Yong Yang

Important role of reaction field in photodegradation of deca-bromodiphenyl ether: Theoretical and experimental investigations of solvent effects

Qing Xie Jingwen Chen Jianping Shao Changer Chen Hongxia Zhao Ce Hao

Modelling and simulation of reaction mechanisms in early growth of STO thin films from ab initio calculations

Chun Yang Yan Rong Li

Optical Properties of the High-Pressure Phases of SnO2: First-Principles Calculation

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

Computational Simulations of the Interactions between Acetyl-Coenzyme-A Carboxylase and Clodinafop: Resistance Mechanism Due to Active and Nonactive Site Mutations

Xiao-Lei Zhu Hao Ge-Fei Chang-Guo Zhan Guang-Fu Yang

Understanding the Desensitizing Mechanism of Olefin in Explosives versus External Mechanical Stimuli

Chaoyang Zhang

Why are oseltamivir and zanamivir effective against the newly emerged influenza A virus (A/H1N1)?

Kunqian Yu Caiguang Yang Weiliang Zhu Hualiang Jiang Cheng Luo Guangrong Qin Zhijian Xu Ning Li Hong Liu Xu Shen Jianpeng Ma Qinghua Wang

S9, a Novel Anticancer Agent, Exerts Its Anti-Proliferative Activity by Interfering with Both PI3K-Akt-mT0R Signaling and Microtubule Cytoskeleton

Chao Zhang Hua-liang Jiang Ling-hua Meng Jian Ding Na Yang Chun-hao Yang Hua-sheng Ding Cheng Luo Yu Zhang Mao-jiang Wu Xiong-wen Zhang Xu Shen

Structure and mechanical properties of osmium carbide: First-principles calculations

Xiaoju Guo Bo Xu Julong He Dongli Yu Zhongyuan Liu Yongjun Tian

Defect-induced chemisorption of nitrogen oxides on (10,0) single-walled carbon nanotubes: Insights from density functional calculations

Shaobin Tang Zexing Cao

Soft atoms in Zr70Pd30 metal-metal amorphous alloy

Liang Yang Gu-Qing Guo Jian-Zhong Jiang Lian-Yi Chen Shi-Hao Wei

Crystal structure and elastic properties of ZrB compared with ZrB2: A first-principles study

Hui Li Litong Zhang Qingfeng Zeng Junjie Wang Laifei Cheng Haitao Ren Kang Guan

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