Calculating absorption shifts for retinal proteins: Computational challenges

Journal of Physical Chemistry B

Volumn 109, Issue 8, 2005, Pages 3606-3615

  Wanko, M ^a   Hoffmann, M ^a   Strodel, P ^a,b   Koslowski, A ^c   Thiel, W ^c   Neese, F ^d   Frauenheim, T ^a   Elstner, M ^a,b  

^a UNIVERSITY OF PADERBORN   (Germany)

^b GERMAN CANCER RESEARCH CENTER DKFZ   (Germany)

^c MAX PLANCK INSTITUT FÜR KOHLENFORSCHUNG   (Germany)

^d MAX PLANCK INSTITUTE FOR CHEMICAL ENERGY CONVERSION   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

COMPLETE ACTIVE SPACE SELF-CONSISTENT FIELD (CASSCF); PROTONATED SCHIFF BASE (PSB); RETINAL PROTEINS; RHODOPSIN; TIME-DEPENDENT DENSITY FUNCTIONAL THEORY (TDDFT);

ABSORPTION; AMINO ACIDS; CHROMOPHORES; COMPUTATIONAL METHODS; ELECTRIC FIELDS; GROUND STATE; ISOMERIZATION; MOLECULAR DYNAMICS; PH EFFECTS; STRUCTURAL ANALYSIS;

PROTEINS;

BACTERIORHODOPSIN; PROTEIN; RETINAL; RHODOPSIN;

ABSORPTION; ARTICLE; BIOLOGY; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER PROGRAM; CONFORMATION; ELECTRICITY; METABOLISM; METHODOLOGY; OSCILLOMETRY; PHYSICAL CHEMISTRY; RETINA; STATIC ELECTRICITY;

ABSORPTION; BACTERIORHODOPSINS; CHEMISTRY, PHYSICAL; COMPUTATIONAL BIOLOGY; ELECTROSTATICS; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION; OSCILLOMETRY; PROTEINS; RETINA; RETINALDEHYDE; RHODOPSIN; SOFTWARE; STATIC ELECTRICITY;

EID: 14844348202     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0463060     Document Type: Article

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65. 1.
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69. 61 (PDB entry IBRX). The RMSD from our structure is 1.39 Å (backbone only).