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Title

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

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Published in International Journal of Biological Macromolecules. 1993, vol. 15, no. 1, p. 69-72
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 computationsHydroxylaminesConformationsMolecular modellingMM2 parameters
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PMID: 8443136
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TRONCHET, Jean Marcel Julien, KOMAROMI, Istvan. Molecular mechanical parameters (MM2 force field) for the N(sp3)-O(sp3) bond. In: International Journal of Biological Macromolecules, 1993, vol. 15, n° 1, p. 69-72. https://archive-ouverte.unige.ch/unige:85359

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