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学科主题: 物理化学
题名: Coarse-grained simulations for organic molecular liquids based on Gay-Berne and electric multipole potentials
作者: Xu, Peijun1, 2;  Shen, Hujun1;  Yang, Lu1, 2;  Ding, Yang1, 2;  Li, Beibei1, 2;  Shao, Ying3;  Mao, Yingchen2;  Li, Guohui1
通讯作者: Yingchen Mao ;  李国辉
关键词: Ab initio QM ;  AMOEBA force field ;  Coarse-grained model ;  Diffusion coefficient ;  Radial distribution function
刊名: JOURNAL OF MOLECULAR MODELING
发表日期: 2013-02-01
DOI: 10.1007/s00894-012-1562-5
卷: 19, 期:2, 页:551-558
收录类别: SCI
合作性质: 
文章类型: Article
部门归属: 11
项目归属: 1106
产权排名: 待补充
WOS标题词: Science & Technology ;  Life Sciences & Biomedicine ;  Physical Sciences ;  Technology
类目[WOS]: Biochemistry & Molecular Biology ;  Biophysics ;  Chemistry, Multidisciplinary ;  Computer Science, Interdisciplinary Applications
资助者: 1,1
研究领域[WOS]: Biochemistry & Molecular Biology ;  Biophysics ;  Chemistry ;  Computer Science
英文摘要: Coarse-grained studies of CH3SH, CH3CHO and CHCl3 liquids, based on anisotropic Gay-Berne (GB) and electric multipole potentials (EMP), demonstrate that the coarse-grained model is able to qualitatively reproduce the results obtained from the atomistic model (AMOEBA polarizable force field) and allows for significant saving in computation time. It should be pointed out that the accuracy of the coarse-grained model is very sensitive to how well the anisotropic GB particle is defined and how satisfactorily the EMP sites are chosen.
关键词[WOS]: DENSITY-FUNCTIONAL THEORY ;  FORCE-FIELD ;  NUCLEIC-ACIDS ;  WATER MODEL ;  AB-INITIO ;  DYNAMICS ;  PROTEINS ;  PERSPECTIVE ;  PEPTIDES
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000314051200007
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/119102
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Lab Mol Modeling & Design, State Key Lab Mol React Dynam, Dalian Inst Chem Phys, Dalian 116023, Liaoning Provin, Peoples R China
2.Liaoning Normal Univ, Sch Phys & Elect Technol, Dalian 116029, Liaoning Provin, Peoples R China
3.Dalian Maritime Univ, Dept Phys, Dalian 116026, Liaoning Provin, Peoples R China

Recommended Citation:
Xu, Peijun,Shen, Hujun,Yang, Lu,et al. Coarse-grained simulations for organic molecular liquids based on Gay-Berne and electric multipole potentials[J]. JOURNAL OF MOLECULAR MODELING,2013,19(2):551-558.
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