Converging free energies of binding in cucurbit[7]uril and octa-acid host-guest systems from SAMPL4 using expanded ensemble simulations

Journal of Computer-Aided Molecular Design

Volumn 28, Issue 4, 2014, Pages 401-415

  Monroe, Jacob I ^a   Shirts, Michael R ^a  

^a University of Virginia   (United States)

Author keywords

Binding free energy; Expanded ensemble; Host guest; Molecular dynamics

Indexed keywords

BINDING ENERGY; COMPLEXATION; FREE ENERGY; LIGANDS; MOLECULES; PROTEINS;

BINDING FREE ENERGY; CUCURBIT[7]URIL; ENSEMBLE SIMULATION; EXPANDED ENSEMBLE; FREE ENERGY OF BINDING; HOST/GUEST SYSTEMS; HOST:GUEST; MODEL TESTS; MOLECULAR CONTAINERS; TEST SYSTEMS;

MOLECULAR DYNAMICS;

ACID; CARBENE; CUCURBIT[7]URIL; UNCLASSIFIED DRUG; BRIDGED COMPOUND; CARBOXYLIC ACID; CAVITAND; CUCURBIT(7)URIL; ETHER DERIVATIVE; IMIDAZOLE DERIVATIVE; RESORCINOL DERIVATIVE;

ARTICLE; BINDING AFFINITY; CALCULATION; COMPUTER PREDICTION; COMPUTER SIMULATION; ENERGY; LIGAND BINDING; MOLECULAR DYNAMICS; PRIORITY JOURNAL; STATISTICAL ANALYSIS; STATISTICAL ASSESSMENT OF MODELING OF PROTEINS AND LIGANDS 4; BINDING SITE; CHEMISTRY; THERMODYNAMICS;

BINDING SITES; BRIDGED COMPOUNDS; CARBOXYLIC ACIDS; ETHERS, CYCLIC; IMIDAZOLES; MOLECULAR DYNAMICS SIMULATION; RESORCINOLS; THERMODYNAMICS;

EID: 84902803260     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-014-9716-4     Document Type: Article

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