MM2 calculations with atomic point charges modelling AM1 energy surfaces

Immaculada Dinarés, Carlos Jaime, Ermitas Alcalde

Research output: Contribution to journalArticleResearchpeer-review

6 Citations (Scopus)

Abstract

Empirical force field calculations (MM2(85)) with atomic point charges calculated from AM1 calculations (MM2/AM1) correctly reproduce AM1 energy surfaces for heterocyclic betaines. The methodology allows extensive conformational analysis of medium to large size molecules by semiempirical calculations (AM1). The interaction energies for the dimerization of betaines are also correctly reproduced. Moreover, the geometry of the stacked dimer is better reproduced by the MM2/AM1 calculations (experimental, 3.29 Å; calculated, 3.37 and 4.07 Å by MM2/AM1 and AM1, respectively). © 1993.
Original languageEnglish
Pages (from-to)105-121
JournalJournal of Molecular Structure
Volume291
Issue number1
DOIs
Publication statusPublished - 25 Jan 1993

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