PMID- 26605462
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20151130
LR  - 20151126
IS  - 1549-9618 (Print)
IS  - 1549-9618 (Linking)
VI  - 7
IP  - 9
DP  - 2011 Sep 13
TI  - Photodynamics of All-trans Retinal Protonated Schiff Base in Bacteriorhodopsin 
      and Methanol Solution.
PG  - 2694-8
LID - 10.1021/ct200549z [doi]
AB  - Nonadiabatic ONIOM(CASSCF:AMBER) and CASSCF simulations elucidated different 
      photodynamics of an all-trans retinal protonated Schiff base (RPSB) in 
      bacteriorhodopsin and methanol as well as without an environment. The bR protein 
      matrix holds RPSB tight via specific interactions and promotes bond-specific 
      (along the C13 horizontal lineC14 bond), unidirectional, and ultrafast photoisomerization with a 
      high quantum yield. In contrast, in methanol and for the twisted bare RPSB, 
      photoisomerization is not bond-specific (mainly along the C11 horizontal lineC12 bond), is 
      nonunidirectional, and is ineffective. Therefore, bR efficiently "catalyzes" 
      photoisomerization and stores enough energy to promote the subsequent proton 
      pumping and protein conformational changes.
FAU - Li, Xin
AU  - Li X
AD  - Fukui Institute for Fundamental Chemistry, Kyoto University , Kyoto 606-8103, 
      Japan.
FAU - Chung, Lung Wa
AU  - Chung LW
AD  - Fukui Institute for Fundamental Chemistry, Kyoto University , Kyoto 606-8103, 
      Japan.
FAU - Morokuma, Keiji
AU  - Morokuma K
AD  - Fukui Institute for Fundamental Chemistry, Kyoto University , Kyoto 606-8103, 
      Japan.
LA  - eng
PT  - Journal Article
DEP - 20110816
PL  - United States
TA  - J Chem Theory Comput
JT  - Journal of chemical theory and computation
JID - 101232704
EDAT- 2011/09/13 00:00
MHDA- 2011/09/13 00:01
CRDT- 2015/11/26 06:00
PHST- 2015/11/26 06:00 [entrez]
PHST- 2011/09/13 00:00 [pubmed]
PHST- 2011/09/13 00:01 [medline]
AID - 10.1021/ct200549z [doi]
PST - ppublish
SO  - J Chem Theory Comput. 2011 Sep 13;7(9):2694-8. doi: 10.1021/ct200549z. Epub 2011 
      Aug 16.