Ab initio and molecular mechanics conformational analysis of neutralL-proline

Abstract

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 α-alanine, on the one hand, and for N-acetyl-L-proline amide, on the other hand. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 65: 1033–1045, 1997