Mathematical analysis and calculation of molecular surfaces

被引：25

作者：

Quan, Chaoyu ^{[1
,2
]}

Stamm, Benjamin ^{[3
,4
,5
]}

机构：

[1] Univ Paris 06, Sorbonne Univ, UMR 7598, Lab Jacques Louis Lions, F-75005 Paris, France

[2] CNRS, UMR 7598, Lab Jacques Louis Lions, F-75005 Paris, France

[3] Rhein Westfal TH Aachen, Ctr Computat Engn Sci, Aachen, Germany

[4] Forschungszentrum Julich, Inst Adv Simulat IAS 5, Computat Biomed, Julich, Germany

[5] Forschungszentrum Julich, Inst Neurosci & Med INM 9, Julich, Germany

来源：

JOURNAL OF COMPUTATIONAL PHYSICS | 2016年 / 322卷

关键词：

Molecular surface; Solvent excluded surface; Solvation models; Mathematical description; Constructive algorithm; OVERLAPPING SPHERES; EXCLUDED-VOLUME; AREA;

D O I：

10.1016/j.jcp.2016.07.007

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

In this article we derive a complete characterization of the Solvent Excluded Surface (SES) for molecular systems including a complete characterization of singularities of the surface. The theory is based on an implicit representation of the SES, which, in turn, is based on the signed distance function to the Solvent Accessible Surface (SAS). All proofs are constructive so that the theory allows for efficient algorithms in order to compute the area of the SES and the volume of the SES-cavity, or to visualize the surface. Further, we propose to refine the notion of SAS and SES in order to take inner holes in a solute molecule into account or not. (C) 2016 Elsevier Inc. All rights reserved.

引用

页码：760 / 782

页数：23

共 25 条

[1]

[Anonymous], THESIS

[2] POWER DIAGRAMS - PROPERTIES, ALGORITHMS AND APPLICATIONS [J].