A New Approach to Empirical Intermolecular and Conformational Potential Energy Functions. I. Description of Model and Derivation of Parameters

An empirical potential energy function based on the interactions of the electrons and nuclei in molecules has been developed and tested. The potential energy of interaction is approximated by the sum of the coulombic interactions between all point charge centers (electrons and nuclei), an exponentia...

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Εκδόθηκε σε:	Proc Natl Acad Sci U S A
Κύριοι συγγραφείς:	Shipman, Lester L., Burgess, Antony W., Scheraga, Harold A.
Μορφή:	Artigo
Γλώσσα:	Inglês
Έκδοση:	National Academy of Sciences 1975
Θέματα:	Physical Sciences: Chemistry
Διαθέσιμο Online:	https://ncbi.nlm.nih.govhttps://pmc.ncbi.nlm.nih.gov/articles/PMC432349/ https://ncbi.nlm.nih.govhttps://pubmed.ncbi.nlm.nih.gov/16592221/ https://ncbi.nlm.nih.govhttps://doi.org/10.1073/pnas.72.2.543
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