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Bridging implicit and explicit solvent approaches for membrane electrostatics.

机译：桥接隐式和显式溶剂方法以消除膜静电。

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摘要

Conformations of a zwitterionic bilayer were sampled from a molecular dynamics simulation and their electrostatic properties analyzed by solution of the Poisson equation. These traditionally implicit electrostatic calculations were performed in the presence of varying amounts of explicit solvent to assess the magnitude of error introduced by a uniform dielectric description of water surrounding the bilayer. It was observed that membrane dipole potential calculations in the presence of explicit water were significantly different than wholly implicit solvent calculations with the calculated dipole potential converging to a reasonable value when four or more hydration layers were included explicitly.

机译：从分子动力学模拟中取样两性离子双层的构象，并通过泊松方程的溶液分析其静电性质。这些传统的隐式静电计算是在存在不同量的显式溶剂的情况下进行的，以评估由双层周围水的均匀介电描述所引入的误差幅度。观察到，在显式水存在下的膜偶极电势计算与完全隐式溶剂计算显着不同，当明确包括四个或更多水合层时，计算出的偶极电势收敛到合理值。

著录项

期刊名称 Biophysical Journal
作者
Jung-Hsin Lin; Nathan A Baker; J Andrew McCammon;
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作者单位

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年(卷),期 2002(83),3
年度 2002
页码 1374–1379
总页数 6
原文格式 PDF
正文语种
中图分类生物物理学;
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1. Solvent reaction field potential inside an uncharged globular protein:A bridge between implicit and explicit solvent models? [J] . David S.Cerutti, Nathan A.Baker, J.Andrew McCammon The Journal of Chemical Physics . 2007,第15期

机译：不带电荷的球状蛋白内部的溶剂反应场电势：隐式和显式溶剂模型之间的桥梁？
2. Effects of High Temperature on Desolvation Costs of Salt Bridges Across Protein Binding Interfaces: Similarities and Differences between Implicit and Explicit Solvent Models [J] . Reza Salari, Lillian T. Chong The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical . 2012,第8期

机译：高温对跨蛋白质结合界面的盐桥去溶剂化成本的影响：隐式和显式溶剂模型之间的相似性和差异
3. Solvent Models for Protein-Ligand Binding: Comparisonof Implicit Solvent Poisson and Surface Generalized Born Models with Explicit Solvent Simulations [J] . Linda Yu Zhang, Emilio Gallicchio, Richard A. Friesner, Journal of Computational Chemistry: Organic, Inorganic, Physical, Biological . 2001,第6期

机译：蛋白质-配体结合的溶剂模型：隐式溶剂泊松模型和表面广义Born模型与显式溶剂模拟的比较
4. UE autonomous resource selection for D2D communications: Explicit vs. implicit approaches [C] . Mei-Ju Shih, He-Hsuan Liu, Wen-Di Shen, IEEE Conference on Standards for Communications and Networking . 2016

机译：D2D通信的UE自主资源选择：显式方法与隐式方法
5. Computational study of amyloid beta protein in implicit and explicit solvent models: Probing the initial stages of aggregation. [D] . Tarus, Bogdan. 2007

机译：淀粉样β蛋白在隐式和显式溶剂模型中的计算研究：探索聚集的初始阶段。
6. Solvent Reaction Field Potential inside an Uncharged Globular Protein: A Bridge between Implicit and Explicit Solvent Models? [O] . David S. Cerutti, Nathan A. Baker, J. Andrew McCammon -1

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7. Bridging implicit and explicit solvent approaches for membrane electrostatics. [O] . Lin, Jung-Hsin, Baker, Nathan A, McCammon, J Andrew 2002

机译：桥接隐式和显式溶剂方法以消除膜静电。
8. Efficient Hybrid Explicit/Implicit Solvent Method for Biomolecular Simulations [R] . Lee, M. S. , Salsbury, F. R. , Olson, M. A. 2004

机译：生物分子模拟的高效混合显式/隐式溶剂法

Bridging implicit and explicit solvent approaches for membrane electrostatics.

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