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  4. Generalized QM/MM Force Matching Approach Applied to the 11-cis Protonated Schiff Base Chromophore of Rhodopsin
 
research article

Generalized QM/MM Force Matching Approach Applied to the 11-cis Protonated Schiff Base Chromophore of Rhodopsin

Doemer, Manuel  
•
Maurer, Patrick
•
Campomanes, Pablo  
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2014
Journal of Chemical Theory and Computation

We extended a previously developed force matching approach to systems with covalent QM/MM boundaries and describe its user-friendly implementation in the publicly available software package CPMD. We applied this approach to the challenging case of the retinal protonated Schiff base in dark state bovine rhodopsin. We were able to develop a highly accurate force field that is able to capture subtle structural changes within the chromophore that have a pronounced influence on the optical properties. The optical absorption spectrum calculated from configurations extracted from a MD trajectory using the new force field is in excellent agreement with QM/MM and experimental references.

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Type
research article
DOI
10.1021/ct400697n
Web of Science ID

WOS:000330142400039

Author(s)
Doemer, Manuel  
Maurer, Patrick
Campomanes, Pablo  
Tavernelli, Ivano  
Rothlisberger, Ursula  
Date Issued

2014

Published in
Journal of Chemical Theory and Computation
Volume

10

Issue

1

Start page

412

End page

422

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LCBC  
Available on Infoscience
February 7, 2014
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/100471
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