Quantum mechanical approach to the conformational analysis of macromolecules in ground and excited states

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Abstract
Molecular orbital calculations of the extended Hückel type have been used to study the conformations of glycyl and alanyl residues in ground and excited states. The ground‐state surfaces show features similar to those obtained with the standard calculational methods in which the total energy is partitioned into components such as torsions, nonbonded and electrostatic interactions. The molecular orbital calculations provide the first independent theoretical check on such calculations. The excited‐state surfaces, Uniquely available from the molecular orbital calculations, exhibit a better definition and sharpening of potential minima in the sterically allowed regions.