Molecular mechanical parameters (MM2 force field) for the N(sp3)-O(sp3) bond

Jean M J Tronchet, I. Komáromi

Research output: Contribution to journalArticle

15 Citations (Scopus)

Abstract

Based on results of MP2/6-31G* ab initio calculations an MM2 molecular mechanical parameter set has been developed for molecules containing N(sp3)-O(sp3) single bonds, existing parameters concerning the other bonds being retained. The new parameter set was tested for small organic compounds. A simple, generally applicable multilinear regression algorithm has been used and a program written to complement an existing force field (e.g. MM2) with such parameters extracted from quantum chemical computations.

Original languageEnglish
Pages (from-to)69-72
Number of pages4
JournalInternational Journal of Biological Macromolecules
Volume15
Issue number1
DOIs
Publication statusPublished - 1993

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Organic compounds
Molecules
single bond

Keywords

  • Ab initio computations
  • conformations
  • hydroxylamines
  • MM2 parameters
  • molecular modelling

ASJC Scopus subject areas

  • Biochemistry
  • Molecular Biology
  • Structural Biology

Cite this

Molecular mechanical parameters (MM2 force field) for the N(sp3)-O(sp3) bond. / Tronchet, Jean M J; Komáromi, I.

In: International Journal of Biological Macromolecules, Vol. 15, No. 1, 1993, p. 69-72.

Research output: Contribution to journalArticle

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