In:
Computational and Mathematical Biophysics, Walter de Gruyter GmbH, Vol. 8, No. 1 ( 2020-01-01), p. 51-67
Abstract:
Representing an atom by a solid sphere in 3-dimensional Euclidean space, we get the space-filling diagram of a molecule by taking the union. Molecular dynamics simulates its motion subject to bonds and other forces, including the solvation free energy. The morphometric approach [12, 17] writes the latter as a linear combination of weighted versions of the volume, area, mean curvature, and Gaussian curvature of the space-filling diagram. We give a formula for the derivative of the weighted mean curvature. Together with the derivatives of the weighted volume in [7] , the weighted area in [3], and the weighted Gaussian curvature [1] , this yields the derivative of the morphometric expression of the solvation free energy.
Type of Medium:
Online Resource
ISSN:
2544-7297
DOI:
10.1515/cmb-2020-0100
Language:
English
Publisher:
Walter de Gruyter GmbH
Publication Date:
2020
detail.hit.zdb_id:
2947043-2
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