Computing ensembles of transitions from stable states: Dynamic importance sampling

Journal of Computational Chemistry

Volumn 32, Issue 2, 2011, Pages 196-209

  Perilla, Juan R ^a   Beckstein, Oliver ^a,b   Denning, Elizabeth J ^a   Woolf, Thomas B ^a  

^a JOHNS HOPKINS UNIVERSITY SCHOOL OF MEDICINE   (United States)

^b UNIVERSITY OF OXFORD   (United Kingdom)

Author keywords

conformational change; cooperative motion; dynamic importance sampling; enhanced sampling; kinetics; molecular dynamics; protein dynamics; transition path sampling; transition state theory

Indexed keywords

CONFORMATIONAL CHANGE; COOPERATIVE MOTION; ENHANCED SAMPLING; PROTEIN DYNAMICS; TRANSITION PATH SAMPLING; TRANSITION STATE THEORIES;

ALGORITHMS; DYNAMICS; GLUCOSE; PROTEIN FOLDING;

MOLECULAR DYNAMICS;

CALCIUM BINDING PROTEIN; CELL CYCLE PROTEIN; G SUBSTRATE; G-SUBSTRATE; GALACTOSE-BINDING PROTEIN; GALAPTIN; GLUCOSE TRANSPORTER; LACTOFERRIN; MALTODEXTRIN; NERVE PROTEIN; PERIPLASMIC BINDING PROTEIN; POLYSACCHARIDE; PROTEIN; PROTEIN S 100; S100A6 PROTEIN, HUMAN; STAPHYLOCOCCUS PROTEIN A;

ALGORITHM; ANIMAL; ARTICLE; CHEMISTRY; HUMAN; MOLECULAR DYNAMICS; PROTEIN CONFORMATION; PROTEIN FOLDING; THERMODYNAMICS;

ALGORITHMS; ANIMALS; CALCIUM-BINDING PROTEINS; CELL CYCLE PROTEINS; HUMANS; LACTOFERRIN; MOLECULAR DYNAMICS SIMULATION; MONOSACCHARIDE TRANSPORT PROTEINS; NERVE TISSUE PROTEINS; PERIPLASMIC BINDING PROTEINS; POLYSACCHARIDES; PROTEIN CONFORMATION; PROTEIN FOLDING; PROTEINS; S100 PROTEINS; STAPHYLOCOCCAL PROTEIN A; THERMODYNAMICS;

EID: 78650127789     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21564     Document Type: Article

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