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A charge‐scaling implementation of the variational electrostatic projection method
Author(s) -
Gregersen Brent A.,
York Darrin M.
Publication year - 2005
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.20318
Subject(s) - scaling , computer science , solvation , gaussian , discretization , projection (relational algebra) , statistical physics , algorithm , set (abstract data type) , electrostatics , physics , computational chemistry , chemistry , molecule , mathematics , quantum mechanics , mathematical analysis , programming language , geometry
Two new charge‐scaling methods for efficient modeling of the solvated macromolecular environment in hybrid QM/MM calculations of biological reactions are presented. The methods are extensions of the variational electrostatic projection (VEP) method, and allows a subset of atomic charges in the external environment to be adjusted to mimic, in the active dynamical region, the electrostatic potential and field due to the large surrounding macromolecule and solvent. The method has the advantages that it offers improved accuracy, does not require the use of a three‐dimensional grid or auxiliary set of fitting points, and requires only minor molecular simulation code modifications. The VEP−cs and VEP‐RVM+cs methods are able to attain very high accuracy (relative force errors of 10 −7 or better with appropriate choice of control parameters), and take advantage of a recently introduced set of high‐order discretization schemes and Gaussian exponents for boundary element solvation and VEP methods. The methods developed here serve as potentially powerful tools in the arsenal of computational techniques used in multiscale computational modeling problems. © 2005 Wiley Periodicals, Inc. J Comput Chem 27: 103–115, 2006