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

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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
Issue number2
Publication statusPublished - Jun 10 1994


ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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