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

Patricia Soto, Alan E. Mark

Research output: Contribution to journalArticle

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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-ALA15-NH2) in cyctohexane 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.

Original languageEnglish
Pages (from-to)12830-12833
Number of pages4
JournalJournal of Physical Chemistry B
Volume106
Issue number49
DOIs
Publication statusPublished - Dec 12 2002
Externally publishedYes

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All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

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