The effect of the neglect of electronic polarization in peptide folding simulations

Soto, P. and Mark, A. E. (2002) The effect of the neglect of electronic polarization in peptide folding simulations. Journal of Physical Chemistry B, 106 49: 12830-12833. doi:10.1021/jp026526i


Author Soto, P.
Mark, A. E.
Title The effect of the neglect of electronic polarization in peptide folding simulations
Journal name Journal of Physical Chemistry B   Check publisher's open access policy
ISSN 1520-6106
Publication date 2002-01-01
Sub-type Article (original research)
DOI 10.1021/jp026526i
Volume 106
Issue 49
Start page 12830
End page 12833
Total pages 4
Place of publication Washington
Publisher American Chemical Society
Language eng
Abstract The effect of the neglect of electronic polarization, on the relative stability of different conformations of a model peptide in a nonpolar environment, has been investigated. Configurations generated in molecular dynamics simulations of polyalanine (ACE-ALA(15)-NH2) in cyclohexane were analyzed in terms of a nonmutual polarization model. The work clearly demonstrates that the stability of conformations which have an enhanced electric field, such as is generated by the formation of a helix dipole, can be significantly underestimated by the neglect of the effects of electronic polarization in weakly polar or nonpolar solvents.
Keyword Chemistry, Physical
Molecular-dynamics Simulations
Water-water Interaction
Force-field
Model
Proteins
Charge
Polarizabilities
Liquids
Dipole
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status Unknown

Document type: Journal Article
Sub-type: Article (original research)
Collections: Excellence in Research Australia (ERA) - Collection
School of Chemistry and Molecular Biosciences
 
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Citation counts: TR Web of Science Citation Count  Cited 13 times in Thomson Reuters Web of Science Article | Citations
Scopus Citation Count Cited 13 times in Scopus Article | Citations
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Created: Thu, 20 Sep 2007, 01:07:02 EST