Peptide models 4. Topological features of molecular mechanics and ab initio 2D-ramachandran maps: Conformational data for for-Gly-NH2, for-l-Ala-NH2, Ac-l-Ala-NHMe and for-l-Val-NH2

Add time:09/03/2019    Source:sciencedirect.com

A complete conformational database is presented for For-Gly-NH2, For-l-Ala-NH2, Ac-l-Ala-NHMe and For-l-Val-NH2. This database has been obtained by a 'tight' optimization condition, using a 1.0 × 10−5 a.u. gradient length (r.m.s. force) criterion. The annihilation of the right-handed helical (αl) conformation has been examined via a detailed potentional energy surface of the region. The stabilizing effects of the Me and iPr groups, attached to the α carbons, are re-examined.

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