Determining equilibrium constants for dimerization reactions from molecular dynamics simulations

Journal of Computational Chemistry

Volumn 32, Issue 9, 2011, Pages 1919-1928

  De Jong, Djurre H ^a,b   Schäfer, Lars V ^a,b   De Vries, Alex H ^a,b   Marrink, Siewert J ^a,b   Berendsen, Herman J C ^a,b   Grubmüller, Helmut ^c  

^a UNIVERSITY OF GRONINGEN   (Netherlands)

^b UNIVERSITY OF GRONINGEN   (Netherlands)

^c MAX PLANCK INSTITUTE FOR BIOPHYSICAL CHEMISTRY   (Germany)

Author keywords

bayesian statistics; free energy; law of mass action; statistical mechanics; thermodynamic ensemble

Indexed keywords

ARBITRARY NUMBER; BAYESIAN STATISTICS; BINDING FREE ENERGY; BOLTZMANN STATISTICS; COMPUTER POWER; DIMERIZATION REACTIONS; ENERGY VALUE; EQUILIBRIUM MOLECULAR DYNAMICS; ERROR ESTIMATES; FREE-ENERGY CALCULATIONS; HIGH CONCENTRATION; LAW OF MASS ACTION; LENNARD-JONES SYSTEMS; MOLECULAR DYNAMICS SIMULATIONS; PARTICLE NUMBERS; RADIAL DISTRIBUTION FUNCTIONS; SIMULATION SYSTEMS; TRANSMEMBRANES;

COMPUTER SIMULATION; DIMERIZATION; DIMERS; DISTRIBUTION FUNCTIONS; DYNAMICS; EQUILIBRIUM CONSTANTS; FREE ENERGY; MOLECULAR DYNAMICS; STATISTICAL MECHANICS; STATISTICS;

BINDING ENERGY;

MEMBRANE PROTEIN;

ARTICLE; DIMERIZATION; MOLECULAR DYNAMICS; PROTEIN MULTIMERIZATION; PROTEIN SECONDARY STRUCTURE; THERMODYNAMICS;

DIMERIZATION; MEMBRANE PROTEINS; MOLECULAR DYNAMICS SIMULATION; PROTEIN MULTIMERIZATION; PROTEIN STRUCTURE, SECONDARY; THERMODYNAMICS;

EID: 79955473820     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21776     Document Type: Article

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