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

文章浏览

A new method for calculation of elastic properties of anisotropic material by constant pressure molecular dynamics

Kailiang Yin Dinghui Zou Jing Zhong Duanjun Xu

From SinNi to Ni@Sin: An Investigation of Configurations and Electronic Structure

Jing Wang QingMin Ma Zun Xie Ying Liu

Reaction kinetics and characteristics of LiMn1.95Ni0.05O4 using as lithium-ion battery cathode material

Ming Shu Zhao Feng Li Fei Wang Xiao Ping Song

The Role of Electrostatic Interaction in Triggering the Unraveling of Stable Helix 1 in Normal Prion Protein.A Molecular Dynamics Simulation Investigation

Hong-Fang Ji Hong-Yu Zhang Liang Shen

An altered peptide ligand for na(1)ve cytotoxic T lymphocyte epitope of TRP-2(180-188) enhanced immunogenicity

Yan Tang Zhihua Lin Bing Ni Jing Wei Junfeng Han Huiming Wang Yuzhang Wu

Prenylflavonoids as Nonsteroidal Phytoestrogens and Related Structure-Activity Relationships

Zhi-qiang Wang Nadine Weber Yi-jia Lou Peter Proksch

Investigation On the Correlation between the Interaction Energies of All Substituted Groups and the Molecular Stabilities of Nitro Compounds

Chaoyang Zhang

Adsorption structures of heterocyclic sulfur compounds on Cu(I)Y zeolite: a first principle study

Dan Liu Lijuan Song Jianzhou Gui Shi Liu Zhaolin Sun

First-principles study of the interactions of Ti and Zr with the tips of open-ended single-wall carbon nanotubes

Tiezhu Meng Chong-Yu Wang Shan-Ying Wang

Atomistic deformation modes and intrinsic brittleness of Al4SiC4:A first-principles investigation

Ting Liao Jingyang Wang Yanchun Zhou

ADME Evaluation in Drug Discovery.6.Can Oral Bioavailability in Humans Be Effectively Predicted by Simple Molecular Property-Based Rules?

Tingjun Hou Junmei Wang Wei Zhang Xiaojie Xu

Molecular Dynamics Simulation of The Interaction Between Hydroxylapatite and Chitosan

Hongping ZHANG Xiong LU Jie WENG Nan HUANG

De novo design TNF-α antagonistic peptide based on the complex structure of TNF-α with its neutralizing monoclonal antibody Z12

Wei song Qin Jiannan Feng Yan Li Zhou Lin Beifen Shen

Modeling in Several Nanoscaled Systems

Zheng-Guang Yan Ya-Wen Zhang Ling-Dong Sun Chun-Hua Yan

Molecular Modelling of Jasmonates and Related Derivatives

Zu-Guang Li Jian-Rong Gao Hui Cao Ke-Xian Chen

Cluster expansion of electronic excitations: Application to fcc Ni-Al alloys

H.Y.Geng M.H.F.Sluiter N.X.Chen

Molecular modeling investigation of adsorption of self-assembled peptide nanotube of cyclo-(1R,3S)-γ-Acc-D-Phe3 in CHC13

Jie Cheng Jingchuan Zhu Bo Liu

The Dual Relationship between Large Gold Clusters(Antifullerenes)and Carbon Fullerenes: a New Lowest-energy Cage Structure for Au50

Dongxu Tian Jijun Zhao Baolin Wang R.Bruce King

On the human CYP2C9*13 variant activity reduction: a molecular dynamics simulation and docking study

Y.-H.Zhou H.Zhou Q.-C.Zheng Z.-S.Li Y.Zhang M.Sun C.-C.Sun D.Si L.Cai Y.Guo

Density-functional study of Scn(n=2-16)clusters: Lowest-energy structures, electronic structure, and magnetism

H.K.Yuan H.Chen A.S.Ahmed J.F.Zhang