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An accurate and efficient procedure of fitting electric field potential by point charges for QM/MM calculations
Author(s) -
Makhov D. V.,
Stuchebrukhov Alexei A.
Publication year - 2006
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200666811
Subject(s) - spherical harmonics , electric field , point (geometry) , field (mathematics) , point particle , harmonics , grid , surface (topology) , charge (physics) , physics , classical mechanics , geometry , mathematics , quantum mechanics , voltage , pure mathematics
An accurate and efficient computational procedure of fitting an electric field potential given on the grid in a finite QM cavity of arbitrary shape by point charges is described. The charges are located on the surface of the sphere that encloses the QM cavity, and also inside the sphere, but outside the QM cavity. The procedure is based on the use of spherical harmonics and singular value decomposition. An example of application of the procedure in QM/MM calculations of pKa values in proteins is discussed. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)