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

Patricia Soto, Alan E. Mark

Research output: Contribution to journalArticle

13 Citations (Scopus)

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
StatePublished - Dec 12 2002
Externally publishedYes

Fingerprint

folding
Peptides
peptides
Polarization
Conformations
polarization
electronics
simulation
helices
Molecular dynamics
Electric fields
dipoles
molecular dynamics
electric fields
Computer simulation
configurations
polyalanine

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

Cite this

The effect of the neglect of electronic polarization in peptide folding simulations. / Soto, Patricia; Mark, Alan E.

In: Journal of Physical Chemistry B, Vol. 106, No. 49, 12.12.2002, p. 12830-12833.

Research output: Contribution to journalArticle

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