会议专题

第七届国际分子模拟与信息技术应用学术会议

总文献量: 163篇会议类型: 国内会议会议地点: 苏州主办单位: 中国化学会计算(机)化学专业委员会;中国科学院上海药物研究所;苏州大学会议日期: 2014-10-26

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First-principles study of hydrogen storage and diffusion in B2 FeTi alloy

Zhi-Sheng Nong Jing-Chuan Zhu Xia-Wei Yang Yong Cao Zhong-Hong Lai Yong Liu

Toll-like receptor 9 interaction with CpG ODN-An in silico analysis approach

Wei Zhou Yan Li Xichun Pan Yuan Gao Beiping Li Zhengliang Qiu Long Liang Hong Zhou Junjie Yue

过渡金属二硫属化物与单层MXene构成能带可调的复合双层材料

马志楠胡振芃赵旭东唐青吴迪华周震张立新

Structural Basis for the Immunomodulatory Function of Cysteine Protease Inhibitor from Human Roundworm Ascaris Iumbricoides

Guoqiang Mei Jianmei Dong Zhaotao Li Sanling Liu Yunfeng Liu Mingze Sun Guiyun Liu Zhong Su Jinsong Liu

Electronic structures, elastic properties, and minimum thermal conductivities of cermet M3AlN

Jin Wang ZhiQian Chen ChunMei Li Feng Li ChaoYin Nie

Electronic and optical properties of the triphenylamine-based organic dye sensitized TiO2 semiconductor: insight from first principles calculations

Jinxia Liang Chun Zhua Zexing Cao

银/氧化铝催化剂上银物种的本质:联合实验和理论计算的研究

邓华余运波李福东马金珠张燕贺泓

Identification of transcription factors for drug-associated gene modules and biomedical implications

Min Xiong Bin Li Qiang Zhu Yun-Xing Wang Hong-Yu Zhang

Increasing stability of antibody via antibody engineering Stability engineering on an anti-hVEGF

Ming Liu

A SVM-based predictor for RNA-binding protein prediction

Xiaoli Zhang Shiyong Liu

An Unbiased Method To Build Benchmarking Sets for Ligand-Based Virtual Screening and its Application To GPCRs

Jie Xia Hongwei Jin Zhenming Liu Liangren Zhang Xiang Simon Wang

Monte Carlo Simulation of Carbon Dioxide and Methane Adsorption in New Siliceous Zeolites

Liu Songsong Chu Xiaozhong Zhou Shouyong Zhao YIjing Xing Weihong

Interaction mode based on molecular docking and molecular dynamics simulations between ASK1 receptor and tumor suppressor RITA

Wu Qinghua Jiang Quan Qian Sinong Hu Jing Xiao Weiwei Zhang Bao Song Peixin Feng Xiaoli

Exploring the mechanism of a regulatory SNP of KLK3 by molecular dynamics simulation

Zhiyi Zhang Ming Liu Beiping Li Yuelan Wang Junjie Yue Long Liang Jianzhong Sun

Phonon spectrum and heat capacity of HMX crystal:a theoretical investigation

Wen Qian

Theoretical simulations on interaction of copper complexes with DNA

Xuening Zhang Yanyan Zhu Yue Li Xue Li Mingsheng Tang

Si/SiO2核壳量子点结构与性质的密度泛函紧束缚方法计算

董慧龙侯廷军孙晓甜李有勇李述汤

Insights into the reaction mechanism of methanol-to-olefins conversion in HSAPO-34 from first principles: Are olefins themselves the dominating hydrocarbon pool species?

Chuan-Ming Wang Yang-Dong Wang Zai-Ku Xie

Identification and characterization of a cathepsin-L-like peptidase in Eimeria tenella

Renqiang Liu Xueting Ma Aijun Liu Lei Zhang Jianping Cai Ming Wang

TiO2表面吸附三氟乙酸的密度泛函理论研究

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