Peptide models XII Topological features of molecular mechanics and ab-initio 8D-Ramachandran maps. Conformational data for Ac-(l-Ala)4-NHMe and For-(l-Ala)4-NH2

Gabor Endrédi, Michael A. McAllister, O. Farkas, A. Perczel, Janos Ladik, I. Csizmadia

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14 Citations (Scopus)

Abstract

Of the nine legitimate diagonal conformational minima (αDαDαDαD, αLαLαLαL, βLβLβLβL, γDγDγDγD, γLγLγLγL, δDδDδDδD, δLδLδLδL, εDεDεDεD and εLεLεLεL) only six conformations (αDαDαDαD, βLβLβLβL, γLγLγLγL, γDγDγDγD, δDδDδDδD and εDεDεDεD) could be located by 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)11-26
Number of pages16
JournalJournal of Molecular Structure: THEOCHEM
Volume331
Issue number1-2
DOIs
Publication statusPublished - Jan 20 1995

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Molecular mechanics
twisting
Mechanics
Polymerization
peptides
Conformations
polymerization
gradients
Peptides
optimization
energy

ASJC Scopus subject areas

  • Biochemistry
  • Physical and Theoretical Chemistry
  • Condensed Matter Physics

Cite this

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title = "Peptide models XII Topological features of molecular mechanics and ab-initio 8D-Ramachandran maps. Conformational data for Ac-(l-Ala)4-NHMe and For-(l-Ala)4-NH2",
abstract = "Of the nine legitimate diagonal conformational minima (αDαDαDαD, αLαLαLαL, βLβLβLβL, γDγDγDγD, γLγLγLγL, δDδDδDδD, δLδLδLδL, εDεDεDεD and εLεLεLεL) only six conformations (αDαDαDαD, βLβLβLβL, γLγLγLγL, γDγDγDγD, δDδDδDδD and εDεDεDεD) could be located by 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.",
author = "Gabor Endr{\'e}di and McAllister, {Michael A.} and O. Farkas and A. Perczel and Janos Ladik and I. Csizmadia",
year = "1995",
month = "1",
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language = "English",
volume = "331",
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publisher = "Elsevier BV",
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T1 - Peptide models XII Topological features of molecular mechanics and ab-initio 8D-Ramachandran maps. Conformational data for Ac-(l-Ala)4-NHMe and For-(l-Ala)4-NH2

AU - Endrédi, Gabor

AU - McAllister, Michael A.

AU - Farkas, O.

AU - Perczel, A.

AU - Ladik, Janos

AU - Csizmadia, I.

PY - 1995/1/20

Y1 - 1995/1/20

N2 - Of the nine legitimate diagonal conformational minima (αDαDαDαD, αLαLαLαL, βLβLβLβL, γDγDγDγD, γLγLγLγL, δDδDδDδD, δLδLδLδL, εDεDεDεD and εLεLεLεL) only six conformations (αDαDαDαD, βLβLβLβL, γLγLγLγL, γDγDγDγD, δDδDδDδD and εDεDεDεD) could be located by 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.

AB - Of the nine legitimate diagonal conformational minima (αDαDαDαD, αLαLαLαL, βLβLβLβL, γDγDγDγD, γLγLγLγL, δDδDδDδD, δLδLδLδL, εDεDεDεD and εLεLεLεL) only six conformations (αDαDαDαD, βLβLβLβL, γLγLγLγL, γDγDγDγD, δDδDδDδD and εDεDεDεD) could be located by 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.

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