PMID- 15563129
OWN - NLM
STAT- MEDLINE
DCOM- 20050502
LR  - 20131121
IS  - 0002-7863 (Print)
IS  - 0002-7863 (Linking)
VI  - 126
IP  - 47
DP  - 2004 Dec 1
TI  - A molecular spring for vision.
PG  - 15328-9
AB  - Light absorption by the visual pigment rhodopsin leads to vision via a complex 
      signal transduction pathway that is initiated by the ultrafast and highly 
      efficient photoreaction of its chromophore, the retinal protonated Schiff base 
      (RPSB). Here, we investigate this reaction in real time by means of unrestrained 
      molecular dynamics simulations of the protein in a membrane mimetic environment, 
      treating the chromophore at the density functional theory level. We demonstrate 
      that a highly strained all-trans RPSB is formed starting from the 11-cis 
      configuration (dark state) within approximately 100 fs by a minor rearrangement 
      of the nuclei under preservation of the saltbridge with Glu113 and virtually no 
      deformation of the binding pocket. Hence, the initial step of vision can be 
      understood as the compression of a molecular spring by a minor change of the 
      nuclear coordinates. This spring can then release its strain by altering the 
      protein environment.
FAU - Rohrig, Ute F
AU  - Rohrig UF
AD  - Institute of Chemical Sciences and Engineering, Swiss Federal Institute of 
      Technology, Lausanne, Switzerland.
FAU - Guidoni, Leonardo
AU  - Guidoni L
FAU - Laio, Alessandro
AU  - Laio A
FAU - Frank, Irmgard
AU  - Frank I
FAU - Rothlisberger, Ursula
AU  - Rothlisberger U
LA  - eng
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
PL  - United States
TA  - J Am Chem Soc
JT  - Journal of the American Chemical Society
JID - 7503056
RN  - 0 (Receptors, G-Protein-Coupled)
RN  - 0 (Schiff Bases)
RN  - 9009-81-8 (Rhodopsin)
RN  - RR725D715M (Retinaldehyde)
SB  - IM
MH  - Algorithms
MH  - Models, Molecular
MH  - Photochemistry
MH  - Protein Binding
MH  - Quantum Theory
MH  - Receptors, G-Protein-Coupled/*chemistry/metabolism
MH  - Retinaldehyde/*chemistry/metabolism
MH  - Rhodopsin/*chemistry/metabolism
MH  - Schiff Bases/chemistry/metabolism
MH  - Thermodynamics
EDAT- 2004/11/26 09:00
MHDA- 2005/05/03 09:00
CRDT- 2004/11/26 09:00
PHST- 2004/11/26 09:00 [pubmed]
PHST- 2005/05/03 09:00 [medline]
PHST- 2004/11/26 09:00 [entrez]
AID - 10.1021/ja048265r [doi]
PST - ppublish
SO  - J Am Chem Soc. 2004 Dec 1;126(47):15328-9. doi: 10.1021/ja048265r.