An ab initio study of intermolecular hydrogen bonding between small peptide fragments

A. M. Sapse, L. M. Fugler, David Cowburn

Research output: Contribution to journalArticlepeer-review

40 Scopus citations

Abstract

Several small peptide fragments are investigated with ab initio (Hartree‐Fock) calculations, using Gaussian basis sets. Complexation energies, net atomic charges, and optimum geometries are obtained. The geometries predicted by the STO‐6G, and 6–31G* basis sets are quite similar, whereas the binding energies obtaiend by the 6–31G calculations are higher than those obtained with STO‐6G and 6–31G* basis sets.

Original languageEnglish (US)
Pages (from-to)1241-1251
Number of pages11
JournalInternational Journal of Quantum Chemistry
Volume29
Issue number5
DOIs
StatePublished - 1986
Externally publishedYes

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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