The problem of defining efficient strategies for partitioning the cavity surface in QM solvation procedures based on boundary elements methods is considered here. The GEPOL procedure to get the cavity surface, and its partition into tesserae is adopted as a starting point: a version with variable tesselation is presented. The procedure to build the new sphere tesselations is described and several different options to select the surface partition have been implemented. The effects of the variation of the surface partition on the free energy of solvation of several solutes are also presented. Two free energy of solvation profiles evaluated with several different cavity partitions are analysed. We find that a radius-driven tesselation for every sphere reduces the number and extension of the cavity artefacts.

Variation of surface partition in GEPOL: effects on solvation free energy and free-energy profiles RID E-4986-2010

POMELLI, CHRISTIAN SILVIO;
1998

Abstract

The problem of defining efficient strategies for partitioning the cavity surface in QM solvation procedures based on boundary elements methods is considered here. The GEPOL procedure to get the cavity surface, and its partition into tesserae is adopted as a starting point: a version with variable tesselation is presented. The procedure to build the new sphere tesselations is described and several different options to select the surface partition have been implemented. The effects of the variation of the surface partition on the free energy of solvation of several solutes are also presented. Two free energy of solvation profiles evaluated with several different cavity partitions are analysed. We find that a radius-driven tesselation for every sphere reduces the number and extension of the cavity artefacts.
Pomelli, CHRISTIAN SILVIO; Tomasi, J.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11568/46358
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