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学科主题物理化学
Coarse-grained simulations for organic molecular liquids based on Gay-Berne and electric multipole potentials
Xu, Peijun1,2; Shen, Hujun1; Yang, Lu1,2; Ding, Yang1,2; Li, Beibei1,2; Shao, Ying3; Mao, Yingchen2; Li, Guohui1; Yingchen Mao; Li GH(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
2013-02-01
DOI10.1007/s00894-012-1562-5
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
资助者1,1 ; 1,1 ; 1,1 ; 1,1
类目[WOS]Biochemistry & Molecular Biology ; Biophysics ; Chemistry, Multidisciplinary ; Computer Science, Interdisciplinary Applications
研究领域[WOS]Biochemistry & Molecular Biology ; Biophysics ; Chemistry ; Computer Science
关键词[WOS]DENSITY-FUNCTIONAL THEORY ; FORCE-FIELD ; NUCLEIC-ACIDS ; WATER MODEL ; AB-INITIO ; DYNAMICS ; PROTEINS ; PERSPECTIVE ; PEPTIDES
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.
语种英语
资助者1,1 ; 1,1 ; 1,1 ; 1,1
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WOS记录号WOS:000314051200007
引用统计
被引频次:7[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/119102
专题中国科学院大连化学物理研究所
通讯作者Yingchen Mao; Li GH(李国辉)
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
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GB/T 7714
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.
APA Xu, Peijun.,Shen, Hujun.,Yang, Lu.,Ding, Yang.,Li, Beibei.,...&李国辉.(2013).Coarse-grained simulations for organic molecular liquids based on Gay-Berne and electric multipole potentials.JOURNAL OF MOLECULAR MODELING,19(2),551-558.
MLA Xu, Peijun,et al."Coarse-grained simulations for organic molecular liquids based on Gay-Berne and electric multipole potentials".JOURNAL OF MOLECULAR MODELING 19.2(2013):551-558.
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