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

Patricia Soto; Alan E. Mark

doi:10.1021/jp026526i

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

Patricia Soto, Alan E. Mark

Research output: Contribution to journal › Article › peer-review

15 Scopus citations

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 language	English (US)
Pages (from-to)	12830-12833
Number of pages	4
Journal	Journal of Physical Chemistry B
Volume	106
Issue number	49
DOIs	https://doi.org/10.1021/jp026526i
State	Published - Dec 12 2002
Externally published	Yes

All Science Journal Classification (ASJC) codes

Physical and Theoretical Chemistry
Surfaces, Coatings and Films
Materials Chemistry

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10.1021/jp026526i

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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.",

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AB - 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.

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