International Journal of Quantum Chemistry · 1986 · 39 citations · 14 references
Natural SciencesChemistryComputational ChemistryMolecular PhysicsMolecular RecognitionAb Initio MethodsHydrogen Bonding In BiomoleculesIntermolecular ForcesLigand BindingMolecular Orbital TheoryPeptide ChemistryAb Initio CalculationsGaussian Basis FunctionsGaussian Basis SetsPeptide Bond GeometryPeptide Interactions
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.
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