Improvement of the hydrogen bonding correction to MNDO for calculations of biochemical interest

Amiram Goldblum*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

54 Scopus citations

Abstract

Recent suggestions for correcting HAcceptor interactions within MNDO, together with results of crystallographic analysis, were used to modify this SCF semiempirical calculation for multiple hydrogen bonded associations. Thermodynamic profiles for model systems of biochemical interest such as H2OH2O, hydration of neutral and charged molecules, dimerizations and proton transfers show the advantages of this method. Its treatment of charges, bonding, geometries, energetics and vibrational frequencies is shown to be comparable to ab initio calculations with various basis sets. However, basic MNDO deficiencies and criteria applied for H‐bonding result in some too high barriers for proton transfers.

Original languageEnglish
Pages (from-to)835-849
Number of pages15
JournalJournal of Computational Chemistry
Volume8
Issue number6
DOIs
StatePublished - Sep 1987

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