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 |
|---|---|
| Pages (from-to) | 12830-12833 |
| Number of pages | 4 |
| Journal | Journal of Physical Chemistry B |
| Volume | 106 |
| Issue number | 49 |
| DOIs | |
| State | Published - Dec 12 2002 |
| Externally published | Yes |
Fingerprint
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 journal › Article
}
TY - JOUR
T1 - The effect of the neglect of electronic polarization in peptide folding simulations
AU - Soto, Patricia
AU - Mark, Alan E.
PY - 2002/12/12
Y1 - 2002/12/12
N2 - 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.
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.
UR - http://www.scopus.com/inward/record.url?scp=0037069843&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0037069843&partnerID=8YFLogxK
U2 - 10.1021/jp026526i
DO - 10.1021/jp026526i
M3 - Article
VL - 106
SP - 12830
EP - 12833
JO - Journal of Physical Chemistry B Materials
JF - Journal of Physical Chemistry B Materials
SN - 1520-6106
IS - 49
ER -