A charge-scaling implementation of the variational electrostatic projection method

Brent A. Gregersen, Darrin M. York

Research output: Contribution to journalArticlepeer-review

7 Scopus citations

Abstract

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 VHP - 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.

Original languageEnglish (US)
Pages (from-to)103-115
Number of pages13
JournalJournal of Computational Chemistry
Volume27
Issue number1
DOIs
StatePublished - Jan 15 2006
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Computational Mathematics

Keywords

  • Charge-scaling implementation
  • Electrostatic projection method

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