Steric and electronic influences on the torsional energy landscape of retinal

Blake Mertz, Michael Lu, Michael F Brown, Scott E. Feller

Research output: Contribution to journalArticle

13 Citations (Scopus)

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 2H 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.

Original languageEnglish (US)
JournalBiophysical Journal
Volume101
Issue number3
DOIs
StatePublished - Aug 3 2011

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Rhodopsin
Molecular Dynamics Simulation
Mechanics
Proteins

ASJC Scopus subject areas

  • Biophysics

Cite this

Steric and electronic influences on the torsional energy landscape of retinal. / Mertz, Blake; Lu, Michael; Brown, Michael F; Feller, Scott E.

In: Biophysical Journal, Vol. 101, No. 3, 03.08.2011.

Research output: Contribution to journalArticle

Mertz, Blake ; Lu, Michael ; Brown, Michael F ; Feller, Scott E. / Steric and electronic influences on the torsional energy landscape of retinal. In: Biophysical Journal. 2011 ; Vol. 101, No. 3.
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