Bicycle-pedal isomerization in a rhodopsin chromophore model

Journal of the American Chemical Society

Volumn 131, Issue 1, 2009, Pages 16-17

  Schapiro, Igor ^a   Weingart, Oliver ^a   Buss, Volker ^a  

^a UNIVERSITY OF DUISBURG ESSEN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; DOUBLE-BOND ISOMERIZATION; REACTION MODES; SYNCHRONOUS ROTATION; ZERO-POINT ENERGIES;

ELECTRON TRANSITIONS; ISOMERIZATION; ISOMERS;

CHROMOPHORES;

PROTEIN; RHODOPSIN; SCHIFF BASE; POLYENE; RETINAL; SENSORY RHODOPSIN;

ARTICLE; CALCULATION; CHROMATOPHORE; ENERGY; EXPLORATORY BEHAVIOR; ISOMERIZATION; MECHANICAL TORSION; MOLECULAR DYNAMICS; OSCILLATION; PHOTOCHEMISTRY; PROTON TRANSPORT; QUANTUM CHEMISTRY; RETINA; ROTATION; SIMULATION; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; ISOMERISM; THERMODYNAMICS;

COMPUTER SIMULATION; ISOMERISM; MODELS, MOLECULAR; POLYENES; RETINALDEHYDE; SCHIFF BASES; SENSORY RHODOPSINS; THERMODYNAMICS;

EID: 62649169301     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja805586z     Document Type: Article

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25. Following the recommendation of a referee we have extended the calculations to evaluate the effect of dynamic electron correlation on the relaxed scans depicted in Figure 2. Since geometry optimization at the CASPT2 level is not feasible for svstems this size, we have performed CASPT2 calculations along the CASSCF-optimized path (CASPT2//CASSCF) instead. We also applied the same treatment to several one-bond isomerization trajectories of the same retinal model. Overall we find that CASPT2//CASSCF affects the two and the one double-bond isomerization from our MD simulations in a similar way. For a detailed discussion see Supporting Information, section S5.