会议专题

The 6th International Conference of Molecular Simulations and Applied Informatics Technologies(第六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: 南京主办单位: 中国化学会;中国药科大学;中国科学院会议日期: 2012-05-13

文章浏览

Quasiparticle Energies and Optical Excitations in Chevron-Type Graphene Nanoribbon

Shudong Wang Jinlan Wang

PPX聚合物内气体分子扩散行为的聚类分析研究

舒远杰边亮

HIV-1整合酶抑制剂的药效团模型构建

何献卓韩笑孙云谭建军王存新胡利明

First principle calculations of the electronic properties of nitrogen-doped carbon nanoribbons with zigzag edges

S.S.Yu W.T.Zheng Q.B.Wen Q.Jiang

人类腺苷受体A3亚型拮抗剂的构效关系分析

乔康曾凌晓金宏威刘振明张亮仁

Using Molecular docking between organic chemicals and lipid membrane to revise the well known octane-water partition coefficient of the mixture

Dali Wang Ting Wang Dayong Tian Zhifen Lin Daqiang Yin

Effects of surface chemistry on the morphology transformation of ZnWO4 nanocrystals:investigated from experiment and theoretical calculations

Pan Li Xian Zhao Yanlu Li Honggang Sun Liming Sun Xiufeng Cheng Xiaopeng Hao Weiliu Fan

Role of cross section on the stability and electronic structure of Ag-doped ZnO nanowires

Yanlu Li Xian Zhao Weiliu Fan Honggang Sun Xiufeng Cheng

Using TDDFT Calculations to Gain Insight into the Fundamental Basis of Spirofluorene-9,9-xanthene functionalized Ir(Ⅲ) Complex

Xiang-Hua Zhao Peng-Chao Hu Ling-Hai Xie Ming-Dong Yi Wei Huang

Discovery of highly potent antifungal triazoles by structure-based lead fusion

Wenya Wang Shengzheng Wang Guoqiang Dong Yang Liu Zizhao Guo Zhenyuan Miao Jianzhong Yao Wannian Zhang Chunquan Sheng

Computational Modeling Toward Understanding Agonist Binding on Dopamine 3

Yaxue Zhao Xuefeng Lu Chao-yie Yang Zhimin Huang Wei Fu Tingjun Hou Jian Zhang

Compressive Strength of Diamond from First-Principles Calculation

Xiaoguang Luo Zhongyuan Liu Bo Xu Dongli Yu Yongjun Tian Hui-Tian Wang Julong He

The first pharmacophore model for potent G protein-coupled receptor 119 agonist

Xiaoyun Zhu Dandan Huang Xiaobu Lan Chunlei Tang Jing Han Wenglong Huang Hai Qian

First-principles calculations of mechanical and thermodynamic properties of YAlO3

Zuocai Huang Jing Feng Wei Pan

First-Principle Study of the Adsorption and Dissociation of O2 on Pt(111) in Acidic Media

Lihui Ou Fan Yang Yuwen Liu Shengli Chen

Nitrogen metabolic network reconstruction of Rhodopseudomonas palustris DX-1

Jing Guo Zixiang Xu Xiao Sun

The studies on the interactions between β2 adrenergic receptor and Gs protein by molecular dynamics simulations

Zhiwei Feng Tingjun Hou Youyong Li

Adsorption of nitrogen oxides on graphene and graphene oxides:Insights from density functional calculations

Shaobin Tang Zexing Cao

Design and synthesis of antifungal benzoheterocyclic derivatives by scaffold hopping

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

甲烷在Ir(111)面上吸附的密度泛函理论研究

马浚