Force-field and quantum-mechanical binding study of selected SAMPL3 host-guest complexes

Journal of Computer-Aided Molecular Design

Volumn 26, Issue 5, 2012, Pages 577-582

  Hamaguchi, Nobuko ^a   Fusti Molnar, Laszlo ^a   Wlodek, Stanislaw ^a  

^a OpenEye Scientific Software Inc   (United States)

Author keywords

Binding thermodynamics; Intermolecular potential; Synthetic receptors

Indexed keywords

BINDING ENERGY; CONTINUUM MECHANICS; ENTHALPY; FREE ENERGY; QUANTUM THEORY;

BENZIMIDAZOLES; BINDING ENTHALPIES; BINDING THERMODYNAMICS; DENSITY-FUNCTIONAL-THEORY; FORCEFIELDS; INTERMOLECULAR POTENTIALS; LARGE DEVIATIONS; POLARIZABLE CONTINUUM MODEL; QUANTUM MECHANICAL; SYNTHETIC RECEPTORS;

DENSITY FUNCTIONAL THEORY;

BENZIMIDAZOLE DERIVATIVE; CUCURBIT[N]URIL RECEPTOR; RECEPTOR; SOLVENT; UNCLASSIFIED DRUG;

CALCULATION; CALORIMETRY; CHEMICAL BINDING; CHEMICAL MODEL; CHEMICAL STRUCTURE; COMPLEX FORMATION; CONFERENCE PAPER; DENSITY FUNCTIONAL THEORY; ENTHALPY; HYDROPHOBICITY; PRIORITY JOURNAL; THERMODYNAMICS;

EID: 84863113278     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-012-9553-2     Document Type: Conference Paper

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