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

A. M. Sapse; L. M. Fugler; D. Cowburn

doi:10.1002/qua.560290521

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

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

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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 language	English (US)
Pages (from-to)	1241-1251
Number of pages	11
Journal	International Journal of Quantum Chemistry
Volume	29
Issue number	5
DOIs	https://doi.org/10.1002/qua.560290521
State	Published - May 1986
Externally published	Yes

ASJC Scopus subject areas

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

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title = "An ab initio study of intermolecular hydrogen bonding between small peptide fragments",

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.",

author = "Sapse, {A. M.} and Fugler, {L. M.} and D. Cowburn",

year = "1986",

month = may,

doi = "10.1002/qua.560290521",

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AU - Fugler, L. M.

AU - Cowburn, D.

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AB - 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.

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

Abstract

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