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Volumn 33, Issue 8, 2012, Pages 832-842

Potential of mean force of water-proton bath and molecular dynamic simulation of proteins at constant pH

a INSTITUTE OF CHEMICAL BIOLOGY AND FUNDAMENTAL MEDICINE (Russian Federation)

Author keywords

constant pH molecular dynamics; generalized Born; implicit solvation; implicit titration; ionization free energy; pK a prediction; Poisson equation; proton transfer

Indexed keywords

ATOM-ATOM INTERACTION; BIOMOLECULAR SYSTEM; COMPUTATIONAL IMPLEMENTATIONS; GENERALIZED BORN; GENERALIZED BORN MODELS; HYDROGEN IONS; IMPLICIT MODEL; IMPLICIT SOLVENT MODEL; IONIZATION EQUILIBRIUM; MD SIMULATION; MODEL APPROXIMATES; MOLECULAR DYNAMICS METHODS; PH-DEPENDENT; POTENTIAL OF MEAN FORCE; PROTEIN CONFORMATION; PROTEIN SIMULATIONS; WATER SOLVENTS;

CONFORMATIONS; ELECTROSTATICS; FREE ENERGY; HYDROGEN; IONIZATION OF LIQUIDS; MOLECULAR DYNAMICS; POISSON EQUATION; PROTEINS; PROTON TRANSFER; THERMODYNAMICS;

COMPUTER SIMULATION;

LYSOZYME; PROTON; RIBONUCLEASE; WATER;

ANIMAL; ARTICLE; CATTLE; CHEMISTRY; CHICKEN; MOLECULAR DYNAMICS; PH; THERMODYNAMICS;

ANIMALS; CATTLE; CHICKENS; HYDROGEN-ION CONCENTRATION; MOLECULAR DYNAMICS SIMULATION; MURAMIDASE; PROTONS; RIBONUCLEASES; THERMODYNAMICS; WATER;

EID: 84857362671 PISSN: 01928651 EISSN: 1096987X Source Type: Journal
DOI: 10.1002/jcc.22909 Document Type: Article

Times cited : (15)

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