会议专题

The 3rd International Conference of Molecular Simulations and Applied Informatics Technologies(第三届国际分子模拟与信息技术应用学术会议)

总文献量: 134篇会议类型: 国际会议会议地点: 杭州主办单位: 中国化学会;浙江工业大学会议日期: 2007-04-01

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The role of electronegative group in stability of hydrogen bonding complexes

Kai-Sheng Diao Hai-Jun Wang

Atomistic simulation for disordered rare-earth compounds SmC07 and Sm(Co,Ti)7

Jianggui Guo Nanxian Chen Jiang Shen

A novel BLyS antagonist peptide designed based on the 3-D complex structure of BCMA and BLyS

Jian Sun Jiannan Feng Yan Li Beifen Shen

Multipotent antioxidants: from screening to design

Hong-Yu Zhang Da-Peng Yang Guang-Yan Tang

Effects of Alloying Element Ti on α-Nb5Si3 and Nb3Al from First-principles

Yue Chen Jia-Xiang Shang Yue Zhang

QSAR Study of EC50 of Anti-HIV Drugs

Hong Zong Si Ke Jun Zhang Shu Ping Yuan Ai Ping Fu Yun Bo Duan Zhi De Hu

Multiple-Docking and Affinity Fingerprint Methods for Protein Classification and Inhibitors Selection

Zhenming Liu Bo Li Jianfeng Pei Luhua Lai

The pharmacophore hypotheses of Ikr potassium channel blockers: novel class Ⅲ antiarrhythmic agents

Lü-Pei Du Keng-Chang Tsai Min-Yong Li Qi-Dong You Lin Xia

3D-Pharmacophore Models for Selective A2A and A2B Adenosine Receptor Antagonists

Jing Wei Songqing Wang Shaofen Gao Xuedong Dai Qingzhi Gao

Molecular dynamics study on size dependence of nano-void growth in single crystal copper

Kejie Zhao Changqing Chen

Pharmacophore Model Generation Based on Pyrrolidine-and Butane-derived CCR5 Antagonists

Ren Kong Xuemei Xu Weizu Chen Cunxin Wang Limin Hu

First-principles prediction of low shear-strain resistance of Al3BC3:A metal borocarbide containing short linear BC2 units

Jingyang Wang Yanchun Zhou Ting Liao Zhijun Lin

Development of an empirical force field CRACK for n-alkanes that allows for classical molecular dynamics simulations investigating the pyrolyrsis reactions

Kailiang Yin Qing Xia Duanjun Xu Yajing Ye Chenglung Chen

Convenient Nonlinear Model for Predicting the Tissue/Blood Partition Coefficients of Seven Human Tissues of Neutral, Acidic, and Basic Structurally Diverse Compounds

Huabei Zhang Yaling Zhang

Piezoelectricity in ZnO nanowires: A first-principles study

H.J, Xiang Jinlong Yang J.G.Hou Qingshi Zhu

Study on Permeation of Acetone/Nitrogen Mixed Gas through Al203 Microporous Membranes: Molecular Dynamics

KAILIANG YIN DUANJUN XU

Quercetin-induced Conformational Change of Human Serum Transferrin

Hongyan Du Junfeng Xiang Yalin Tang Zhanli Wang

Structural Study of Cubic Pyrochlores Based on Quantum Mechanical Simulation

Xiaojun Xie Yonghong Cheng Hong Wang Qian Wang Xiaolin Chen Caixin Sun

Computational studies on bergaptol O-methyltransferase from Ammi majus L.: The substrate specificity

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

Theoretical Studies on the Reactions of BO(BS) with H2 in Gas Phase at 200-1200K

Ping Yin Yucai Hu Shanmin Gao Yanbin Xu Tao Liang Xiaohui Xu Chongrong Bao