Intraprotein Electrostatics Derived from First Principles: Divide-and-Conquer Approaches for QM/MM Calculations

Pablo A. Molina, Hui Li, Jan H. Jensen

Research output: Contribution to journalArticle

8 Scopus citations

Abstract

Two divide-and-conquer (DAQ) approaches for building multipole-based molecular electrostatic potentials of proteins are presented and evaluated for use in QM/MM calculations. One approach is a further development of the neutralization method of Bellido and Rullmann (J Comput Chem 1989, 10, 479-487) while the other is based on removing part of the electron density before performing the multipole expansion. Both methods create systems with integer charges without using charge renormalization. To determine their performance in terms of location of cuts and distance to QM region, the new DAQ approaches are tested in calculations of the proton affinity of Nζ of Lys55 in the inhibitor turkey ovomucoid third domain. Finally, the two methods are used to build a variety of MM regions, applied to calculations of the pKa of Lys55, and compared to other computational methodologies in which force field charges are employed.

Original languageEnglish (US)
Pages (from-to)1971-1979
Number of pages9
JournalJournal of Computational Chemistry
Volume24
Issue number16
DOIs
StatePublished - Dec 2003

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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