Toward Improved Force-Field Accuracy through Sensitivity Analysis of Host-Guest Binding Thermodynamics

Journal of Physical Chemistry B

Volumn 119, Issue 32, 2015, Pages 10145-10155

  Yin, Jian ^a   Fenley, Andrew T ^a   Henriksen, Niel M ^a   Gilson, Michael K ^a  

^a UNIVERSITY OF CALIFORNIA SAN DIEGO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; LIGANDS; PROTEINS; THERMODYNAMICS;

ACCURATE CALCULATIONS; BINDING THERMODYNAMICS; FORCE FIELD ACCURACY; FORCE FIELD PARAMETERS; FORCE FIELD PARAMETRIZATION; LENNARD-JONES PARAMETERS; NONCOVALENT BINDING; STRUCTURE BASED DRUG DESIGNS;

SENSITIVITY ANALYSIS;

BRIDGED COMPOUND; CUCURBIT(7)URIL; IMIDAZOLE DERIVATIVE; PROTEIN BINDING; SOLVENT; WATER;

CALORIMETRY; CHEMISTRY; DRUG DESIGN; MOLECULAR DYNAMICS; STRUCTURE ACTIVITY RELATION; THERMODYNAMICS;

BRIDGED-RING COMPOUNDS; CALORIMETRY; DRUG DESIGN; IMIDAZOLES; MOLECULAR DYNAMICS SIMULATION; PROTEIN BINDING; SOLVENTS; STRUCTURE-ACTIVITY RELATIONSHIP; THERMODYNAMICS; WATER;

EID: 84939228881     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/acs.jpcb.5b04262     Document Type: Article

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