Quantitative assessment of electrostatic embedding in density functional theory calculations of biomolecular systems

J. L. Fattebert, R. J. Law, B. Bennion, Edmond Y Lau, E. Schwegler, Felice C Lightstone

Research output: Contribution to journalArticlepeer-review

6 Scopus citations

Abstract

We evaluate the accuracy of density functional theory quantum calculations of biomolecular subsystems using a simple electrostatic embedding scheme. Our scheme is based on dividing the system of interest into a primary and secondary subsystem. A finite difference discretization of the Kohn-Sham equations is used for the primary subsystem, while its electrostatic environment is modeled with a simple one-electron potential. Force-field atomic partial charges are used to generate smeared Gaussian charge densities and to model the secondary subsystem. We illustrate the utility of this approach with calculations of truncated dipeptide chains. We analyze quantitatively the accuracy of this approach by calculating atomic forces and comparing results with full QM calculations. The impact of the choice made in terminating dangling bonds at the frontier of the QM region is also investigated.

Original languageEnglish (US)
Pages (from-to)2257-2264
Number of pages8
JournalJournal of Chemical Theory and Computation
Volume5
Issue number9
DOIs
StatePublished - Sep 2009
Externally publishedYes

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computer Science Applications

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