Extensive all-atom Monte Carlo sampling and QM/MM corrections in the SAMPL4 hydration free energy challenge

Journal of Computer-Aided Molecular Design

Volumn 28, Issue 3, 2014, Pages 187-200

  Genheden, Samuel ^a   Cabedo Martinez, Ana I ^a   Criddle, Michael P ^a   Essex, Jonathan W ^a  

^a UNIVERSITY OF SOUTHAMPTON   (United Kingdom)

Author keywords

Hydration free energy; Monte Carlo simulation; QM MM corrections; SAMPL4; SMD

Indexed keywords

FREE ENERGY; HYDRATION; INTELLIGENT SYSTEMS; MONTE CARLO METHODS;

AMBER FORCE-FIELD; CONFIGURATION SAMPLING; EXPLICIT SOLVENTS; FORCEFIELDS; HYDRATION FREE ENERGIES; MONTE CARLO SAMPLING; MONTE CARLO'S SIMULATION; QM/MM CORRECTION; SAMPL4; SIMPLE++;

DIHEDRAL ANGLE;

AQUEOUS SOLUTION; ARTICLE; CALCULATION; CONTROLLED STUDY; ENERGY; HYDRATION; HYDRATION FREE ENERGY; HYDROGEN BOND; MACROMOLECULE; MOLECULAR MECHANICS; MONTE CARLO METHOD; POLARIZATION; PREDICTION; PRIORITY JOURNAL; QM MM CORRECTION; SAMPLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; THERMODYNAMICS;

WATER;

COMPUTER SIMULATION; MODELS, CHEMICAL; MONTE CARLO METHOD; THERMODYNAMICS; WATER;

EID: 84899912778     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-014-9717-3     Document Type: Article

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