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Scientific article
English

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

Published inInternational journal of biological macromolecules, vol. 15, no. 1, p. 69-72
Publication date1993
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.

Keywords
  • Ab initio computations
  • Hydroxylamines
  • Conformations
  • Molecular modelling
  • MM2 parameters
Citation (ISO format)
TRONCHET, Jean Marcel Julien, KOMAROMI, Istvan. Molecular mechanical parameters (MM2 force field) for the N(sp<sup>3</sup>)-O(sp<sup>3</sup>) bond. In: International journal of biological macromolecules, 1993, vol. 15, n° 1, p. 69–72.
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Article (Published version)
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ISSN of the journal0141-8130
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