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Conformational Dependence of Isotropic Polarizabilities

Söderhjelm, Pär LU ; Kongsted, Jacob LU and Ryde, Ulf LU (2011) In Journal of Chemical Theory and Computation 7(5). p.1404-1414
Abstract
We perform a statistical and energetic analysis of atomic polarizabilities obtained with the LoProp approach for all atoms in the avidin tetramer for 70 snapshots from molecular dynamics simulations with seven different biotin analogues, and from the crystal structure of the photosynthetic reaction center (in total 560 698 individual polarizabilities). Dynamic effects give a variation of the polarizabilities of 0.09 angstrom(3) on average. Atoms at different positions in the sequence show a variation of 0.14 angstrom(3) on average, caused by the conformational dependence of the polarizabilities. This variation gives errors of 2 and 1 kJ/mol for relative conformational and ligand-binding induction energies. Averaged elementwise or atom type... (More)
We perform a statistical and energetic analysis of atomic polarizabilities obtained with the LoProp approach for all atoms in the avidin tetramer for 70 snapshots from molecular dynamics simulations with seven different biotin analogues, and from the crystal structure of the photosynthetic reaction center (in total 560 698 individual polarizabilities). Dynamic effects give a variation of the polarizabilities of 0.09 angstrom(3) on average. Atoms at different positions in the sequence show a variation of 0.14 angstrom(3) on average, caused by the conformational dependence of the polarizabilities. This variation gives errors of 2 and 1 kJ/mol for relative conformational and ligand-binding induction energies. Averaged elementwise or atom type polarizabilities give larger errors, e.g., 9 and 7 kJ/mol, respectively, for the relative conformational energies. Therefore, we recommend that polarizabilities should be assigned atomwise (i.e., individual polarizabilities for each atom in all residues), in the same way as for charges. We provide such a set of extensively averaged polarizabilities (xAvPol) for all atoms in avidin and the photosynthetic reaction center, applicable at the B3LYP/aug-cc-pVTZ level, which is converged with respect to the basis-set limit. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Chemical Theory and Computation
volume
7
issue
5
pages
1404 - 1414
publisher
The American Chemical Society
external identifiers
  • wos:000290293000018
  • scopus:79955879780
ISSN
1549-9618
DOI
10.1021/ct100714e
language
English
LU publication?
yes
id
37b39189-bbaa-4a72-ab2c-9037972d533e (old id 1987816)
date added to LUP
2011-06-29 09:00:09
date last changed
2017-09-10 03:09:52
@article{37b39189-bbaa-4a72-ab2c-9037972d533e,
  abstract     = {We perform a statistical and energetic analysis of atomic polarizabilities obtained with the LoProp approach for all atoms in the avidin tetramer for 70 snapshots from molecular dynamics simulations with seven different biotin analogues, and from the crystal structure of the photosynthetic reaction center (in total 560 698 individual polarizabilities). Dynamic effects give a variation of the polarizabilities of 0.09 angstrom(3) on average. Atoms at different positions in the sequence show a variation of 0.14 angstrom(3) on average, caused by the conformational dependence of the polarizabilities. This variation gives errors of 2 and 1 kJ/mol for relative conformational and ligand-binding induction energies. Averaged elementwise or atom type polarizabilities give larger errors, e.g., 9 and 7 kJ/mol, respectively, for the relative conformational energies. Therefore, we recommend that polarizabilities should be assigned atomwise (i.e., individual polarizabilities for each atom in all residues), in the same way as for charges. We provide such a set of extensively averaged polarizabilities (xAvPol) for all atoms in avidin and the photosynthetic reaction center, applicable at the B3LYP/aug-cc-pVTZ level, which is converged with respect to the basis-set limit.},
  author       = {Söderhjelm, Pär and Kongsted, Jacob and Ryde, Ulf},
  issn         = {1549-9618},
  language     = {eng},
  number       = {5},
  pages        = {1404--1414},
  publisher    = {The American Chemical Society},
  series       = {Journal of Chemical Theory and Computation},
  title        = {Conformational Dependence of Isotropic Polarizabilities},
  url          = {http://dx.doi.org/10.1021/ct100714e},
  volume       = {7},
  year         = {2011},
}