Inclusion of the most important multi-particle interactions in the AMBER force field and optimization of energy parameters of the revised force field

S. A. Garbuzinskiya, B. T. Matkarimovb, A. V. Finkelsteina

Research output: Contribution to journalArticle

Abstract

A new functional form for force field of non-covalent interactions is developed. Besides traditional members, it involves induced (by partial charges) polarization of all atoms as well as three-particle dispersion interactions of atoms with covalent bonds. The corresponding new members are added to a standard AMBER force field. Within this unified functional form of the force field, parameters of all types of non-covalent interactions are optimized using data on molecular crystals. A noticeable increase in correlation coefficient between calculated and experimental energy of cohesion of molecules in molecular crystals is shown.

Original languageEnglish
Pages (from-to)580-592
Number of pages13
JournalMathematical Biology and Bioinformatics
Volume10
Issue number2
DOIs
Publication statusPublished - 2015
Externally publishedYes

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Keywords

  • B"atom-covalent bondB" interaction
  • Energy of cohesion
  • Molecular crystals
  • Non-covalent atom-atom interactions
  • Partial charges
  • Polarizability
  • Three-particle interactions

ASJC Scopus subject areas

  • Biomedical Engineering
  • Applied Mathematics

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