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Induction correction model for rotation of two or three dihedral angles.

Holt, Asbjörn LU and Karlström, Gunnar LU (2008) In Journal of Computational Chemistry 29(12). p.1905-1911
Abstract
In a previous work we have introduced an intramolecular induction correction model. In this work we have used the model to calculate the total dipol moment of six molecules as a function of two or three dihedral angles that are simultaneously varied in the molecules. It is found that the induction model behaves very well for the systems studied when compared with a regular force field model where fixed charges and dipoles are rotated along with the atoms of the molecules. This suggests that the proposed induction correction model can be used to model systems containing several dihedral angles around which rotations are performed. (c) 2008 Wiley Periodicals, Inc. J Comput Chem, 2008.
Please use this url to cite or link to this publication:
author
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
intramolecular, induced dipole model, polarization, force field, induction, NEMO
in
Journal of Computational Chemistry
volume
29
issue
12
pages
1905 - 1911
publisher
John Wiley & Sons
external identifiers
  • wos:000258015500005
  • scopus:47649118594
  • pmid:18381631
ISSN
1096-987X
DOI
10.1002/jcc.20952
language
English
LU publication?
yes
id
142f953e-e547-46b4-ad4b-da70ef63d2f7 (old id 1253377)
date added to LUP
2008-10-30 11:14:15
date last changed
2017-01-01 05:58:52
@article{142f953e-e547-46b4-ad4b-da70ef63d2f7,
  abstract     = {In a previous work we have introduced an intramolecular induction correction model. In this work we have used the model to calculate the total dipol moment of six molecules as a function of two or three dihedral angles that are simultaneously varied in the molecules. It is found that the induction model behaves very well for the systems studied when compared with a regular force field model where fixed charges and dipoles are rotated along with the atoms of the molecules. This suggests that the proposed induction correction model can be used to model systems containing several dihedral angles around which rotations are performed. (c) 2008 Wiley Periodicals, Inc. J Comput Chem, 2008.},
  author       = {Holt, Asbjörn and Karlström, Gunnar},
  issn         = {1096-987X},
  keyword      = {intramolecular,induced dipole model,polarization,force field,induction,NEMO},
  language     = {eng},
  number       = {12},
  pages        = {1905--1911},
  publisher    = {John Wiley & Sons},
  series       = {Journal of Computational Chemistry},
  title        = {Induction correction model for rotation of two or three dihedral angles.},
  url          = {http://dx.doi.org/10.1002/jcc.20952},
  volume       = {29},
  year         = {2008},
}