DICP OpenIR
Subject Area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)
KeywordAb Initio Qm Amoeba Force Field Coarse-grained Model Diffusion Coefficient Radial Distribution Function
Source PublicationJOURNAL OF MOLECULAR MODELING
2013-02-01
DOI10.1007/s00894-012-1562-5
Volume19Issue:2Pages:551-558
Indexed BySCI
Cooperation Status
SubtypeArticle
Department11
Funding Project1106
Contribution Rank待补充
WOS HeadingsScience & Technology ; Life Sciences & Biomedicine ; Physical Sciences ; Technology
Funding Organization1,1 ; 1,1 ; 1,1 ; 1,1
WOS SubjectBiochemistry & Molecular Biology ; Biophysics ; Chemistry, Multidisciplinary ; Computer Science, Interdisciplinary Applications
WOS Research AreaBiochemistry & Molecular Biology ; Biophysics ; Chemistry ; Computer Science
WOS KeywordDENSITY-FUNCTIONAL THEORY ; FORCE-FIELD ; NUCLEIC-ACIDS ; WATER MODEL ; AB-INITIO ; DYNAMICS ; PROTEINS ; PERSPECTIVE ; PEPTIDES
AbstractCoarse-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.
Language英语
Funding Organization1,1 ; 1,1 ; 1,1 ; 1,1
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WOS IDWOS:000314051200007
Citation statistics
Cited Times:7[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/119102
Collection中国科学院大连化学物理研究所
Corresponding AuthorYingchen Mao; Li GH(李国辉)
Affiliation1.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
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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