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Journal of Computer-Aided Molecular Design

, Volume 20, Issue 7–8, pp 511–518 | Cite as

Computational photochemistry of retinal proteins

  • Marius Wanko
  • Michael Hoffmann
  • Thomas Frauenheim
  • Marcus Elstner
GPCR SYMPOSIUM

Abstract

High spectral tunability and quantum yield are the striking features of rhodopsin photochemistry. They rely on a strong and complex interaction of their chromophore, the protonated Schiff base of retinal, with its protein environment. In this article, we review the progress in the computational modeling of these systems, focusing on the optical properties and the excited state dynamics. While the earlier success of atomistic theoretical models was based on the breakthrough in X-ray crystallography and combined quantum mechanical molecular mechanical (QM/MM) methodology, recent advances point out the importance of high-level QM methods and the incorporation of effects that are neglected in conventional QM/MM or ONIOM schemes, like polarization and charge transfer.

Keywords

Retinal Rhodopsin Color tuning Opsin shift Photoisomerization QM/MM MRCI TDDFT OM2 SORCI 

Abbreviations

B3LYP

Becke-3-parameter hybrid exchange and Lee–Yang–Parr correlation functional

BLA

Bond length alternation

bR

Bacteriorhodopsin

CASSCF

Complete active space self consistent field method

CASPT2

Complete active space method with second order perturbation correction

CCSD

Coupled cluster singles doubles

CHARMM

Chemistry at HArvard molecular mechanics

(TD)DFT

(Time-dependent) density functional theory

GGA

Generalized gradient approximation

HBN

Hydrogen bonded network

HF

Hartree–Fock method

LDA

Local density approximation

MP2

Second order Møller–Plesset perturbation theory

MRCI

Multi-reference configuration interaction

OM2

Orthogonalization method 2

PA

Proton affinity

ppR

Pharaonis phoborhodopsin (also called sensory rhodopsin II)

PSB

Protonated Schiff base

QM/MM

Combined quantum mechanical molecular mechanical method

SCC-DFTB

Self-consistent charge density functional based tight binding method

SORCI

Spectroscopy oriented configuration interaction

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Copyright information

© Springer Science+Business Media, LLC 2006

Authors and Affiliations

  • Marius Wanko
    • 1
  • Michael Hoffmann
    • 1
  • Thomas Frauenheim
    • 1
  • Marcus Elstner
    • 2
    • 3
  1. 1.BCCMSUniversität BremenBremenGermany
  2. 2.Theoretische Chemie, TU BraunschweigBraunschweigGermany
  3. 3.Department of Molecular BiophysicsGerman Cancer Research CenterHeidelbergGermany

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