Journal
JOURNAL OF COMPUTATIONAL PHYSICS
Volume 322, Issue -, Pages 760-782Publisher
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1016/j.jcp.2016.07.007
Keywords
Molecular surface; Solvent excluded surface; Solvation models; Mathematical description; Constructive algorithm
Funding
- Fondation Sciences Mathematiques de Paris
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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.
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