PMID- 31083920
OWN - NLM
STAT- MEDLINE
DCOM- 20190809
LR  - 20190809
IS  - 1948-7185 (Electronic)
IS  - 1948-7185 (Linking)
VI  - 10
IP  - 11
DP  - 2019 Jun 6
TI  - Nonadiabatic Photodynamics of Retinal Protonated Schiff Base in Channelrhodopsin 
      2.
PG  - 2862-2868
LID - 10.1021/acs.jpclett.9b00701 [doi]
AB  - Channelrhodopsin 2 (ChR2) is a light-gated ion channel and an important tool in 
      optogenetics. Photoisomerization of retinal protonated Schiff base (RPSB) in ChR2 
      triggers channel activation. Despite the importance of ChR2 in optogenetics, the 
      detailed mechanism for photoisomerization and channel activation is still not 
      fully understood. Here, we report on computer simulations to investigate the 
      photoisomerization mechanism and its effect on the activation of ChR2. 
      Nonadiabatic dynamics simulation of ChR2 was carried out using the ab initio 
      multiple spawning (AIMS) method and quantum mechanics/molecular mechanics (QM/MM) 
      with a restricted ensemble Kohn-Sham (REKS) treatment of the QM region. Our 
      results agree well with spectroscopic measurements and reveal that the RPSB 
      isomerization is highly specific around the C(13)=C(14) bond and follows the 
      "aborted bicycle-pedal" mechanism. In addition, RPSB photoisomerization 
      facilitates its deprotonation and partially increases the hydration level in the 
      channel, which could trigger subsequent channel opening and ion conduction.
FAU - Liang, Ruibin
AU  - Liang R
AUID- ORCID: 0000-0001-8741-1520
AD  - Department of Chemistry and The PULSE Institute , Stanford University , Stanford 
      , California 94305 , United States.
AD  - SLAC National Accelerator Laboratory , 2575 Sand Hill Road , Menlo Park , 
      California 94025 , United States.
FAU - Liu, Fang
AU  - Liu F
AUID- ORCID: 0000-0003-1322-4997
AD  - Department of Chemistry and The PULSE Institute , Stanford University , Stanford 
      , California 94305 , United States.
AD  - SLAC National Accelerator Laboratory , 2575 Sand Hill Road , Menlo Park , 
      California 94025 , United States.
FAU - Martinez, Todd J
AU  - Martinez TJ
AUID- ORCID: 0000-0002-4798-8947
AD  - Department of Chemistry and The PULSE Institute , Stanford University , Stanford 
      , California 94305 , United States.
AD  - SLAC National Accelerator Laboratory , 2575 Sand Hill Road , Menlo Park , 
      California 94025 , United States.
LA  - eng
PT  - Journal Article
DEP - 20190516
PL  - United States
TA  - J Phys Chem Lett
JT  - The journal of physical chemistry letters
JID - 101526034
RN  - 0 (Channelrhodopsins)
RN  - 0 (Schiff Bases)
MH  - Channelrhodopsins/*chemistry
MH  - Isomerism
MH  - Molecular Dynamics Simulation
MH  - Photochemical Processes
MH  - Protein Conformation
MH  - Quantum Theory
MH  - Retina/*chemistry
MH  - Schiff Bases/*chemistry
EDAT- 2019/05/16 06:00
MHDA- 2019/08/10 06:00
CRDT- 2019/05/16 06:00
PHST- 2019/05/16 06:00 [pubmed]
PHST- 2019/08/10 06:00 [medline]
PHST- 2019/05/16 06:00 [entrez]
AID - 10.1021/acs.jpclett.9b00701 [doi]
PST - ppublish
SO  - J Phys Chem Lett. 2019 Jun 6;10(11):2862-2868. doi: 10.1021/acs.jpclett.9b00701. 
      Epub 2019 May 16.