Journal article
First Principle Computational Study on the Full Conformational Space of l-Proline Diamides
Abstract
Ab initio molecular orbital computations were carried out at three levels of theory: RHF/3-21G, RHF/6-31G(d), and B3LYP/6-31G(d), on four model systems of the amino acid proline, HCO-Pro-NH2 [I], HCO-Pro-NH-Me [II], MeCO-Pro-NH2 [III], and MeCO-Pro-NH-Me [IV], representing a systematic variation in the protecting N- and C-terminal groups. Three previously located backbone conformations, gammaL, epsilonL, and alphaL, were characterized together …
Authors
Sahai MA; Kehoe TAK; Koo JCP; Setiadi DH; Chass GA; Viskolcz B; Penke B; Pai EF; Csizmadia IG
Journal
The Journal of Physical Chemistry A, Vol. 109, No. 11, pp. 2660–2679
Publisher
American Chemical Society (ACS)
Publication Date
March 1, 2005
DOI
10.1021/jp040594i
ISSN
1089-5639