Matches in SemOpenAlex for { <https://semopenalex.org/work/W2896784347> ?p ?o ?g. }
- W2896784347 endingPage "27509" @default.
- W2896784347 startingPage "27501" @default.
- W2896784347 abstract "The first event of the channelrhodopsin-2 (ChR2) photocycle, i.e. trans-to-cis photoisomerization, is studied by means of quantum mechanics/molecular mechanics, taking into account the flexible retinal environment in the ground state. By treating the chromophore at the ab initio multiconfigurational level of theory, we can rationalize the experimental findings based on pump-probe spectroscopy, explaining the different and more complex scenario found for ChR2 in comparison to other rhodopsins. In particular, we find that depending on the hydrogen bonding pattern, different excited states are involved, hence making it possible to suggest one pattern as the most productive. Moreover, after photoisomerization the structure of the first photocycle intermediate, P5001, is characterized by simulating the infrared spectrum and compared to available experimental data. This was obtained by extensive molecular dynamics, where the chromophore is described by a semi-empirical method based on density functional theory. The results clearly identify which counterion is responsible for accepting the proton from the retinal Schiff base: the side chain of the glutamic acid E123." @default.
- W2896784347 created "2018-10-26" @default.
- W2896784347 creator A5011615039 @default.
- W2896784347 creator A5026196545 @default.
- W2896784347 creator A5028962851 @default.
- W2896784347 creator A5058982838 @default.
- W2896784347 creator A5064064964 @default.
- W2896784347 date "2018-01-01" @default.
- W2896784347 modified "2023-09-24" @default.
- W2896784347 title "Different hydrogen bonding environments of the retinal protonated Schiff base control the photoisomerization in channelrhodopsin-2" @default.
- W2896784347 cites W1558530620 @default.
- W2896784347 cites W1911795537 @default.
- W2896784347 cites W1913037329 @default.
- W2896784347 cites W1964215337 @default.
- W2896784347 cites W1966698116 @default.
- W2896784347 cites W1967346685 @default.
- W2896784347 cites W1968003247 @default.
- W2896784347 cites W1968159071 @default.
- W2896784347 cites W1968166922 @default.
- W2896784347 cites W1968921161 @default.
- W2896784347 cites W1970112298 @default.
- W2896784347 cites W1976773125 @default.
- W2896784347 cites W1981044491 @default.
- W2896784347 cites W1988081858 @default.
- W2896784347 cites W1990867492 @default.
- W2896784347 cites W2000370552 @default.
- W2896784347 cites W2003011987 @default.
- W2896784347 cites W2006273291 @default.
- W2896784347 cites W2010556905 @default.
- W2896784347 cites W2026946788 @default.
- W2896784347 cites W2027408247 @default.
- W2896784347 cites W2040619338 @default.
- W2896784347 cites W2043030248 @default.
- W2896784347 cites W2043499485 @default.
- W2896784347 cites W2049456659 @default.
- W2896784347 cites W2058488568 @default.
- W2896784347 cites W2058764863 @default.
- W2896784347 cites W2060282518 @default.
- W2896784347 cites W2060696762 @default.
- W2896784347 cites W2062594525 @default.
- W2896784347 cites W2072516696 @default.
- W2896784347 cites W2072678073 @default.
- W2896784347 cites W2072815931 @default.
- W2896784347 cites W2076961986 @default.
- W2896784347 cites W2085893469 @default.
- W2896784347 cites W2089231372 @default.
- W2896784347 cites W2090654839 @default.
- W2896784347 cites W2091223972 @default.
- W2896784347 cites W2094516606 @default.
- W2896784347 cites W2096146737 @default.
- W2896784347 cites W2097764239 @default.
- W2896784347 cites W2098847222 @default.
- W2896784347 cites W2100359188 @default.
- W2896784347 cites W2125509071 @default.
- W2896784347 cites W2128172847 @default.
- W2896784347 cites W2130015537 @default.
- W2896784347 cites W2132262459 @default.
- W2896784347 cites W2145086282 @default.
- W2896784347 cites W2145974620 @default.
- W2896784347 cites W2150949049 @default.
- W2896784347 cites W2155402015 @default.
- W2896784347 cites W2157398019 @default.
- W2896784347 cites W2159423248 @default.
- W2896784347 cites W2160085011 @default.
- W2896784347 cites W2178862196 @default.
- W2896784347 cites W2275951944 @default.
- W2896784347 cites W2302784354 @default.
- W2896784347 cites W2313283778 @default.
- W2896784347 cites W2323159942 @default.
- W2896784347 cites W2327161550 @default.
- W2896784347 cites W2538538853 @default.
- W2896784347 cites W2740062263 @default.
- W2896784347 cites W2762852778 @default.
- W2896784347 cites W2765397804 @default.
- W2896784347 cites W2766660411 @default.
- W2896784347 cites W2766726220 @default.
- W2896784347 cites W2792727856 @default.
- W2896784347 cites W2885744525 @default.
- W2896784347 cites W2952934043 @default.
- W2896784347 cites W3005044644 @default.
- W2896784347 cites W4241712461 @default.
- W2896784347 doi "https://doi.org/10.1039/c8cp05210g" @default.
- W2896784347 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/31011726" @default.
- W2896784347 hasPublicationYear "2018" @default.
- W2896784347 type Work @default.
- W2896784347 sameAs 2896784347 @default.
- W2896784347 citedByCount "15" @default.
- W2896784347 countsByYear W28967843472019 @default.
- W2896784347 countsByYear W28967843472020 @default.
- W2896784347 countsByYear W28967843472021 @default.
- W2896784347 countsByYear W28967843472022 @default.
- W2896784347 countsByYear W28967843472023 @default.
- W2896784347 crossrefType "journal-article" @default.
- W2896784347 hasAuthorship W2896784347A5011615039 @default.
- W2896784347 hasAuthorship W2896784347A5026196545 @default.
- W2896784347 hasAuthorship W2896784347A5028962851 @default.
- W2896784347 hasAuthorship W2896784347A5058982838 @default.
- W2896784347 hasAuthorship W2896784347A5064064964 @default.