Derivatives of molecular surface area and volume simple and exact analytical formulas

Derivatives of molecular surface area and volume : simple and exact analytical formulas

Copyright © 2011 Wiley Periodicals, Inc.

Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 32(2011), 12 vom: 15. Sept., Seite 2647-53
1. Verfasser: Klenin, Konstantin V (VerfasserIn)
Weitere Verfasser: Tristram, Frank, Strunk, Timo, Wenzel, Wolfgang
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2011
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article Research Support, Non-U.S. Gov't Solvents
Beschreibung
Zusammenfassung:Copyright © 2011 Wiley Periodicals, Inc.
The computational effort of biomolecular simulations can be significantly reduced by means of implicit solvent models in which the energy generally contains a correction depending on the surface area and/or the volume of the molecule. In this article, we present simple derivation of exact, easy-to-use analytical formulas for these quantities and their derivatives with respect to atomic coordinates. In addition, we provide an efficient, linear-scaling algorithm for the construction of the power diagram required for practical implementation of these formulas. Our approach is implemented in a C++ header-only template library
Beschreibung:Date Completed 25.11.2011
Date Revised 23.06.2011
published: Print-Electronic
Citation Status MEDLINE
ISSN:1096-987X
DOI:10.1002/jcc.21844