Prediction of hydration free energies for the SAMPL4 diverse set of compounds using molecular dynamics simulations with the OPLS-AA force field

Journal of Computer-Aided Molecular Design

Volumn 28, Issue 3, 2014, Pages 265-276

  Beckstein, Oliver ^a   Fourrier, Anaïs ^b   Iorga, Bogdan I ^b  

^a ARIZONA STATE UNIVERSITY   (United States)

^b INSTITUT DE CHIMIE DES SUBSTANCES NATURELLES   (France)

Author keywords

Free energy perturbation; Hydration free energy; Ligand parametrization; Molecular dynamics; OPLS AA force field; Thermodynamic integration

Indexed keywords

AMINO ACIDS; ATOMS; FORECASTING; FREE ENERGY; GEOMETRY; HYDRATION; MOLECULAR MODELING; QUANTUM THEORY;

DYNAMICS SIMULATION; FREE ENERGY PERTURBATION; GEOMETRY OPTIMIZATION; HYDRATION FREE ENERGIES; IMIDAZOL; LIGAND PARAMETRIZATION; OPLS-AA FORCE FIELD; PARAMETRIZATIONS; PARTIAL CHARGES; THERMODYNAMIC INTEGRATION;

MOLECULAR DYNAMICS;

GUAR GUM; HISTIDINE DERIVATIVE; IMIDAZOLE DERIVATIVE; NITRIC ACID DERIVATIVE; ORGANIC COMPOUND; WATER;

AB INITIO CALCULATION; ARTICLE; ATOM; COMPUTER PREDICTION; COMPUTER SIMULATION; ENERGY TRANSFER; ENERGY YIELD; GEOMETRY; HYDRATION FREE ENERGY; MEASUREMENT ACCURACY; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; PRIORITY JOURNAL; QUANTUM YIELD; REPRODUCIBILITY; SOLVATION; STATIC ELECTRICITY; THERMODYNAMICS; CHEMICAL MODEL; CHEMISTRY;

MODELS, CHEMICAL; MOLECULAR DYNAMICS SIMULATION; ORGANIC CHEMICALS; STATIC ELECTRICITY; THERMODYNAMICS; WATER;

EID: 84899958535     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-014-9727-1     Document Type: Article

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