engleski

Ab initio and molecular mechanics conformational analysis of neutral l-proline

The energetically low-lying parts of the potential energy surface of L-proline were investigated by ab initio (RHF/6-311++G**)calculations. The results are discussed with respect to the parametrization of the MM3 force field and in comparison with those obtained earlier for glycine and alpha-alanine, on the one hand, and for N-acetyl-L-proline amide, on the other hand.

Mm3 force-field; Amino-acids; Abinitio calculations; Alpha-alanine; Basis-sets; Glycine; Parameters; Peptides; Polypeptides; Conformers

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