Net charge changes in the calculation of relative ligand-binding free energies via classical atomistic molecular dynamics simulation

Journal of Computational Chemistry

Volumn 35, Issue 3, 2014, Pages 227-243

  Reif, Maria M ^a   Oostenbrink, Chris ^a  

^a UNIVERSITY OF NATURAL RESOURCES AND LIFE SCIENCES   (Austria)

Author keywords

charging free energies; computer simulation; electrostatic artifacts; free energy calculations; molecular dynamics

Indexed keywords

ATOMISTIC MOLECULAR DYNAMICS SIMULATIONS; BINDING FREE ENERGY; CHARGING-FREE; CHEMICAL THERMODYNAMICS; ENZYME SUBSTRATES; FREE-ENERGY CALCULATIONS; GUEST-HOST INTERACTIONS; MOLECULAR DYNAMICS SIMULATIONS;

BINDING ENERGY; COMPUTER SIMULATION; ELECTROSTATIC SEPARATORS; ELECTROSTATICS; FREE ENERGY; MOLECULES; REACTION KINETICS; THERMODYNAMICS;

MOLECULAR DYNAMICS;

ACETIC ACID DERIVATIVE; FULLERENE C60; FULLERENE DERIVATIVE; ION; LIGAND; METHYLAMINE; WATER;

ARTICLE; ARTIFACT; CHARGING FREE ENERGIES; CHEMISTRY; COMPUTER SIMULATION; ELECTROSTATIC ARTIFACTS; FREE-ENERGY CALCULATIONS; HYDROGEN BOND; KINETICS; MOLECULAR DYNAMICS; SOLUTION AND SOLUBILITY; STATIC ELECTRICITY; THERMODYNAMICS;

CHARGING FREE ENERGIES; COMPUTER SIMULATION; ELECTROSTATIC ARTIFACTS; FREE-ENERGY CALCULATIONS; MOLECULAR DYNAMICS;

ACETATES; ARTIFACTS; FULLERENES; HYDROGEN BONDING; IONS; KINETICS; LIGANDS; METHYLAMINES; MOLECULAR DYNAMICS SIMULATION; SOLUTIONS; STATIC ELECTRICITY; THERMODYNAMICS; WATER;

EID: 84891344640     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.23490     Document Type: Article

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