An ab initio study of intermolecular hydrogen bonding between small peptide fragments
- 1 May 1986
- journal article
- research article
- Published by Wiley in International Journal of Quantum Chemistry
- Vol. 29 (5) , 1241-1251
- https://doi.org/10.1002/qua.560290521
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.Keywords
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