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

Michael A. McAllister, A. Perczel, Pál Császár, Wladia Viviani, Jean Louis Rivail, I. Csizmadia

Research output: Contribution to journalArticle

77 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)161-179
Number of pages19
JournalJournal of Molecular Structure: THEOCHEM
Volume288
Issue number3
DOIs
Publication statusPublished - Dec 13 1993

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Molecular mechanics
Mechanics
Peptides
surface energy
peptides
Databases
gradients
optimization
carbon
Interfacial energy
Conformations
Carbon
N-acetylalanyl-N-methylamide

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Atomic and Molecular Physics, and Optics

Cite this

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. / McAllister, Michael A.; Perczel, A.; Császár, Pál; Viviani, Wladia; Rivail, Jean Louis; Csizmadia, I.

In: Journal of Molecular Structure: THEOCHEM, Vol. 288, No. 3, 13.12.1993, p. 161-179.

Research output: Contribution to journalArticle

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