Communication: Quantum polarized fluctuating charge model: A practical method to include ligand polarizability in biomolecular simulations

Journal of Chemical Physics

Volumn 135, Issue 23, 2011, Pages

  Roy Kimura, S ^a   Rajamani, Ramkumar ^a   Langley, David R ^a  

^a BRISTOL MYERS SQUIBB   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BIOMOLECULAR SIMULATION; BIOMOLECULAR SYSTEM; COMPUTER PROCESSORS; ELECTRONIC POLARIZATION; ELECTROSTATIC FIELD; ELECTROSTATIC POTENTIALS; FIXED CHARGES; FLUCTUATING CHARGE; FLUCTUATING CHARGE MODELS; ION CHARGE; MD SIMULATION; MICROCANONICAL ENSEMBLES; MOLECULAR COORDINATES; MOLECULAR DYNAMICS SIMULATIONS; PARTIAL CHARGES; POLARIZABILITIES; PRACTICAL METHOD; QUANTUM MECHANICAL; RUNNING SIMULATIONS; SIDE-CHAINS; SMALL MOLECULES; SOLVATION FREE ENERGIES; THERMODYNAMIC INTEGRATION;

AMINO ACIDS; ELECTRIC FIELDS; LIGANDS; MOLECULAR DYNAMICS; POLARIZATION; QUANTUM THEORY; SUBMERSIBLE PUMPS;

COMPUTER SIMULATION;

AMINO ACID; ION; LIGAND; PROTEIN; SOLVENT;

ALGORITHM; ARTICLE; CHEMICAL MODEL; CHEMISTRY; ENTROPY; MOLECULAR DYNAMICS; PROTEIN BINDING; QUANTUM THEORY; STATIC ELECTRICITY;

ALGORITHMS; AMINO ACIDS; ENTROPY; IONS; LIGANDS; MODELS, CHEMICAL; MOLECULAR DYNAMICS SIMULATION; PROTEIN BINDING; PROTEINS; QUANTUM THEORY; SOLVENTS; STATIC ELECTRICITY;

EID: 84555218368     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3671638     Document Type: Article

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