BLUF hydrogen network dynamics and UV/Vis spectra: A combined molecular dynamics and quantum chemical study

Journal of Computational Chemistry

Volumn 33, Issue 28, 2012, Pages 2233-2242

  Götze, Jan P ^a   Greco, Claudio ^b   Mitrić, Roland ^c   Bonačić Koutecký, Vlasta ^d   Saalfrank, Peter ^e  

^a MAX PLANCK INSTITUT FÜR KOHLENFORSCHUNG   (Germany)

^b HUMBOLDT UNIVERSITY   (Germany)

^c FREIE UNIVERSITÄT BERLIN   (Germany)

^d UNIVERSITY OF SPLIT   (Croatia)

^e UNIVERSITY OF POTSDAM   (Germany)

Author keywords

blue light sensor; BLUF domains; flavin; molecular dynamics; TD DFT

Indexed keywords

AMBIENT CONDITIONS; BLUE LIGHT; BLUF DOMAINS; FLAVIN; GASPHASE; HYDROGEN BOND NETWORKS; MOLECULAR MOTIONS; NETWORK DYNAMICS; PROTONATION STATE; QUANTUM CHEMICAL STUDIES; RED-SHIFTED; SPHAEROIDES; STRONG CORRELATION; STRUCTURE DETERMINATION; TD-DFT; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; UV/VIS SPECTRA;

CHROMOPHORES; DENSITY FUNCTIONAL THEORY; HYDROGEN BONDS; PHOTOEXCITATION; PROTEINS; QUANTUM CHEMISTRY;

MOLECULAR DYNAMICS;

FLAVOPROTEIN; RIBOFLAVIN DERIVATIVE;

ARTICLE; CHEMISTRY; HYDROGEN BOND; MOLECULAR DOCKING; PHOTOCHEMISTRY; QUANTUM THEORY; RHODOBACTER SPHAEROIDES; TIME; ULTRAVIOLET SPECTROPHOTOMETRY;

FLAVINS; FLAVOPROTEINS; HYDROGEN BONDING; MOLECULAR DOCKING SIMULATION; PHOTOCHEMICAL PROCESSES; QUANTUM THEORY; RHODOBACTER SPHAEROIDES; SPECTROPHOTOMETRY, ULTRAVIOLET; TIME FACTORS;

EID: 84866740865     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.23056     Document Type: Article

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