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Biophys J. 2011 Aug 3;101(3):L17-9. doi: 10.1016/j.bpj.2011.06.020.

Steric and electronic influences on the torsional energy landscape of retinal.

Author information

1
Department of Chemistry and Biochemistry, University of Arizona, Tucson, Arizona, USA.

Abstract

We have performed quantum mechanical calculations for retinal model compounds to establish the rotational energy barriers for the C5-, C9-, and C13-methyl groups known to play an essential role in rhodopsin activation. Intraretinal steric interactions as well as electronic effects lower the rotational barriers of both the C9- and C13-methyl groups, consistent with experimental (2)H NMR data. Each retinal methyl group has a unique rotational behavior which must be treated individually. These results are highly relevant for the parameterization of molecular mechanics force fields which form the basis of molecular dynamics simulations of retinal proteins such as rhodopsin.

PMID:
21806916
PMCID:
PMC3145276
DOI:
10.1016/j.bpj.2011.06.020
[Indexed for MEDLINE]
Free PMC Article

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