Molecular dynamics simulations of photoactive yellow protein (PYP) in three states of its photocycle: A comparison with X-ray and NMR data and analysis of the effects of Glu46 deprotonation and mutation

European Biophysics Journal

Volumn 31, Issue 7, 2002, Pages 504-520

  Antes, Iris ^a,b,c   Thiel, Walter ^b,d   Van Gunsteren, Wilfred F ^a  

^a ETH ZURICH   (Switzerland)

^b UNIVERSITY OF ZURICH   (Switzerland)

^c UNIVERSITY OF CALIFORNIA   (United States)

^d MAX PLANCK INSTITUT FÜR KOHLENFORSCHUNG   (Germany)

Author keywords

Molecular dynamics; Photoactive yellow protein; Photocycle; Protonation

Indexed keywords

FUNCTIONAL GROUP; GLUTAMIC ACID; GLUTAMINE; PARA COUMARIC ACID; PHOTOACTIVE YELLOW PROTEIN;

AMINO ACID SUBSTITUTION; ARTICLE; ATOM; CHROMATOPHORE; CIS TRANS ISOMERISM; COMPARATIVE STUDY; CONFORMATIONAL TRANSITION; HYDROGEN BOND; KINETICS; MOLECULAR DYNAMICS; MUTATION; NUCLEAR MAGNETIC RESONANCE; PHOTOCHEMISTRY; PROTEIN FAMILY; PROTON TRANSPORT; SIGNAL TRANSDUCTION; SIMULATION; X RAY CRYSTALLOGRAPHY;

BACTERIAL PROTEINS; COMPUTER SIMULATION; COUMARIC ACIDS; CRYSTALLOGRAPHY, X-RAY; ENERGY TRANSFER; HYDROGEN BONDING; LIGHT; MODELS, MOLECULAR; MOTION; NUCLEAR MAGNETIC RESONANCE, BIOMOLECULAR; PHOTOCHEMISTRY; PHOTORECEPTORS, MICROBIAL; PROTEIN CONFORMATION; PROTEIN DENATURATION; PROTEIN FOLDING; PROTEIN STRUCTURE, TERTIARY; SOLUTIONS; STEREOISOMERISM; STRUCTURE-ACTIVITY RELATIONSHIP; WATER;

EID: 0036975364     PISSN: 01757571     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00249-002-0243-1     Document Type: Article

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