Image Charge Methods for a Three-Dielectric-Layer Hybrid Solvation Model of Biomolecules
文献类型：期刊论文
| 作者 | Qin, Peihua1,2; Xu, Zhenli3; Cai, Wei3; Jacobs, Donald4 |
| 刊名 | COMMUNICATIONS IN COMPUTATIONAL PHYSICS
 |
| 出版日期 | 2009-11-01 |
| 卷号 | 6期号:5页码:955-977 |
| 关键词 | Image charge methods distance-dependent dielectric permittivity hybrid implicit/explicit model reaction field Poisson-Boltzmann equation protein |
| ISSN号 | 1815-2406 |
| DOI | 10.4208/cicp.2009.v6.p955 |
| 英文摘要 | This paper introduces a three dielectric layer hybrid solvation model for treating electrostatic interactions of biomolecules in solvents using the Poisson-Boltzmann equation. In this model, an interior spherical cavity will contain the solute and some explicit solvent molecules, and an intermediate buffer layer and an exterior layer contain the bulk solvent. A special dielectric permittivity profile is used to achieve a continuous dielectric transition from the interior cavity to the exterior layer. The selection of this special profile using a harmonic interpolation allows an analytical solution of the model by generalizing the classical Kirkwood series expansion. Discrete image charges are used to speed up calculations for the electrostatic potential within the interior and buffer layer regions. Semi-analytical and least squares methods are used to construct an accurate discrete image approximation for the reaction field due to solvent with or without salt effects. In particular, the image charges obtained by the least squares method provide accurate approximations to the reaction field independent of the ionic concentration of the solvent. Numerical results are presented to validate the accuracy and effectiveness of the image charge methods. |
| 资助项目 | National Institutes of Health[1R01GM083600-02] ; Charlotte Research Institute through a Duke Postdoctoral Fellowship ; Department of Energy[DEFG0205ER25678] |
| WOS研究方向 | Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000269717500002 |
| 出版者 | GLOBAL SCIENCE PRESS |
| 源URL | [http://ir.amss.ac.cn/handle/2S8OKBNM/7430]  |
| 专题 | 中国科学院数学与系统科学研究院 |
| 通讯作者 | Qin, Peihua |
| 作者单位 | 1.Chinese Acad Sci, Inst Computat Math, Beijing 100190, Peoples R China 2.Chinese Acad Sci, Grad Univ, Beijing 100190, Peoples R China 3.Univ N Carolina, Dept Math & Stat, Charlotte, NC 28223 USA 4.Univ N Carolina, Dept Phys & Opt Sci, Charlotte, NC 28223 USA |
| 推荐引用方式 GB/T 7714 | Qin, Peihua,Xu, Zhenli,Cai, Wei,et al. Image Charge Methods for a Three-Dielectric-Layer Hybrid Solvation Model of Biomolecules[J]. COMMUNICATIONS IN COMPUTATIONAL PHYSICS,2009,6(5):955-977. |
| APA | Qin, Peihua,Xu, Zhenli,Cai, Wei,&Jacobs, Donald.(2009).Image Charge Methods for a Three-Dielectric-Layer Hybrid Solvation Model of Biomolecules.COMMUNICATIONS IN COMPUTATIONAL PHYSICS,6(5),955-977. |
| MLA | Qin, Peihua,et al."Image Charge Methods for a Three-Dielectric-Layer Hybrid Solvation Model of Biomolecules".COMMUNICATIONS IN COMPUTATIONAL PHYSICS 6.5(2009):955-977. |
入库方式： OAI收割
来源：数学与系统科学研究院
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