AB INITIO AND MOLECULAR MECHANICS CONFORMATIONAL ANALYSIS OF NEUTRAL L-PROLINE

摘要

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. (C) 1997 John Wiley & Sons, Inc. [References: 51]