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

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

doi:10.1002/qua.560290521

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

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

Research output: Contribution to journal › Article › peer-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 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 - 1986
Externally published	Yes

ASJC Scopus subject areas

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

Access to Document

10.1002/qua.560290521

Cite this

@article{3887850ec5bc494ebff772a05998bee0,

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 David Cowburn",

year = "1986",

doi = "10.1002/qua.560290521",

language = "English (US)",

volume = "29",

pages = "1241--1251",

journal = "International Journal of Quantum Chemistry",

issn = "0020-7608",

publisher = "John Wiley and Sons Inc.",

number = "5",

}

TY - JOUR

T1 - An ab initio study of intermolecular hydrogen bonding between small peptide fragments

AU - Sapse, A. M.

AU - Fugler, L. M.

AU - Cowburn, David

PY - 1986

Y1 - 1986

N2 - 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.

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.

UR - http://www.scopus.com/inward/record.url?scp=84987141709&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84987141709&partnerID=8YFLogxK

U2 - 10.1002/qua.560290521

DO - 10.1002/qua.560290521

M3 - Article

AN - SCOPUS:84987141709

SN - 0020-7608

VL - 29

SP - 1241

EP - 1251

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

IS - 5

ER -

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

Abstract

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this