Peptide Models 10. Topological features of molecular mechanics and ab initio 6D-Ramachandran maps. Conformational data for Ac-l-Ala-l-Ala-l-Ala-NHMe andFor-l-Ala-l-Ala-l-Ala-NH2

Mary Cheung, Mark E. McGovern, Tuo Jin, Da Chuan Zhao, Michael A. McAllister, Od̈ön Farkas, András Perczel, Pál Császár, Imre G. Csizmadia

Research output: Contribution to journalArticle

20 Citations (Scopus)

Abstract

Of the nine legitimate diagonal Conformational minima (αdαdαd, αlαlαl, βlβlβl, βdβd, γdγdγd, γlγlγl, δdδdδd δdδdδd, ε{lunate}dε{lunate}dε{lunate}d and ε{lunate}lε{lunate}lε{lunate}l ) only six conformations (αdαdαdαd αdαdl βlβl, γdγdγd, γlγlγl, δdδdδd and ε{lunate}dε{lunate}dε{lunate}d ) could be located by ab initio gradient optimization at the HF/3-21G level of theory. The Conformational and energetic consequences of these findings are discussed in terms of relative stabilities, degree of backbone twisting or foldedness, energy of polymerization and density of Conformational states.

Original languageEnglish
Pages (from-to)151-224
Number of pages74
JournalJournal of Molecular Structure: THEOCHEM
Volume309
Issue number2
DOIs
Publication statusPublished - Jun 10 1994

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Fingerprint Dive into the research topics of 'Peptide Models 10. Topological features of molecular mechanics and ab initio 6D-Ramachandran maps. Conformational data for Ac-l-Ala-l-Ala-l-Ala-NHMe andFor-l-Ala-l-Ala-l-Ala-NH<sub>2</sub>'. Together they form a unique fingerprint.

  • Cite this