Overcoming dissipation in the calculation of standard binding free energies by ligand extraction

Journal of Computational Chemistry

Volumn 34, Issue 27, 2013, Pages 2360-2371

  Velez Vega, Camilo ^a   Gilson, Michael K ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

binding free energy; cucurbituril; ligand; molecular mechanics; statistical mechanics; steered molecular dynamics; umbrella sampling

Indexed keywords

ATOMIC FLUCTUATIONS; BINDING FREE ENERGY; CUCURBITURILS; FLEXIBLE MOLECULES; FREE ENERGY OF BINDING; MOLECULAR SIMULATIONS; STEERED MOLECULAR DYNAMICS; UMBRELLA SAMPLING;

EQUIPMENT TESTING; EXTRACTION; FREE ENERGY; LIGANDS; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; MOLECULES; STATISTICAL MECHANICS;

BINDING ENERGY;

BICYCLO COMPOUND; BRIDGED COMPOUND; CUCURBIT(6)URIL; CUCURBIT(7)URIL; CUCURBITURIL; IMIDAZOLE DERIVATIVE; LIGAND; OCTANE; SPERMINE;

ARTICLE; BINDING FREE ENERGY; CHEMISTRY; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; STATISTICAL MECHANICS; STEERED MOLECULAR DYNAMICS; THERMODYNAMICS; UMBRELLA SAMPLING;

BINDING FREE ENERGY; CUCURBITURIL; LIGAND; MOLECULAR MECHANICS; STATISTICAL MECHANICS; STEERED MOLECULAR DYNAMICS; UMBRELLA SAMPLING;

BICYCLO COMPOUNDS; BRIDGED COMPOUNDS; IMIDAZOLES; LIGANDS; MOLECULAR DYNAMICS SIMULATION; OCTANES; SPERMINE; THERMODYNAMICS;

EID: 84884902749     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.23398     Document Type: Article

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