Powered by OpenAIRE graph
Found an issue? Give us feedback
image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/ Journal of Chemical ...arrow_drop_down
image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao
Journal of Chemical Theory and Computation
Article . 2011 . Peer-reviewed
Data sources: Crossref
versions View all 6 versions
addClaim

Conformational Dependence of Isotropic Polarizabilities

Authors: Soderhjelm, P.; Kongsted, Jacob; id_orcid 0000-0002-7725-2164; Ryde, U.;

Conformational Dependence of Isotropic Polarizabilities

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 Å(3) on average. Atoms at different positions in the sequence show a variation of 0.14 Å(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.

Countries
Denmark, Sweden
Related Organizations
Keywords

Physical and Theoretical Chemistry, Theoretical Chemistry (including Computational Chemistry), Computer Science Applications

  • BIP!
    Impact byBIP!
    selected citations
    These citations are derived from selected sources.
    This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
    15
    popularity
    This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
    Average
    influence
    This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
    Average
    impulse
    This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
    Top 10%
Powered by OpenAIRE graph
Found an issue? Give us feedback
selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
15
Average
Average
Top 10%
Green
bronze
Related to Research communities