Mathematical analysis and calculation of molecular surfaces

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 funct...

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Veröffentlicht in:	Journal of computational physics Jg. 322; S. 760 - 782
Hauptverfasser:	Quan, Chaoyu, Stamm, Benjamin
Format:	Journal Article
Sprache:	Englisch
Veröffentlicht:	Elsevier Inc 01.10.2016 Elsevier
Schlagworte:	Chemical Sciences Constructive algorithm Mathematical description Mathematical Physics Mathematics Molecular surface or physical chemistry Solvation models Solvent excluded surface Theoretical and Mathematical description Molecular surface Constructive algorithm Solvent excluded surface Solvation models solvent excluded surface mathematical description constructive algorithm solvation models
ISSN:	0021-9991, 1090-2716
Online-Zugang:	Volltext
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