Coarse-grained simulations for organic molecular liquids based on Gay-Berne and electric multipole potentials
文献类型：期刊论文
| 作者 | Xu, Peijun1,2; Shen, Hujun1; Yang, Lu1,2; Ding, Yang1,2; Li, Beibei1,2; Shao, Ying3; Mao, Yingchen2; Li, Guohui1 |
| 刊名 | journal of molecular modeling
 |
| 出版日期 | 2013-02-01 |
| 卷号 | 19期号:2页码:551-558 |
| 关键词 | Ab initio QM AMOEBA force field Coarse-grained model Diffusion coefficient Radial distribution function |
| 产权排序 | 待补充 |
| 通讯作者 | yingchen mao ; 李国辉 |
| 合作状况 | 英 |
| 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. |
| WOS标题词 | science & technology ; life sciences & biomedicine ; physical sciences ; technology |
| 学科主题 | 物理化学 |
| 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 |
| 收录类别 | SCI |
| 资助信息 | 1，1 |
| 原文出处 | 558 |
| 语种 | 英语 |
| WOS记录号 | WOS:000314051200007 |
| 公开日期 | 2014-09-11 |
| 源URL | [http://159.226.238.44/handle/321008/119102]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 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 |
| 推荐引用方式 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.,...&Li, Guohui.(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. |
入库方式： OAI收割
来源：大连化学物理研究所
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