Using electronic polarization from the internal continuum (EPIC) for intermolecular interactions

Journal of Computational Chemistry

Volumn 31, Issue 4, 2010, Pages 811-824

  Truchon, Jean François ^a,b   Anthony, Nicholl's ^c   Grant, J Andrew ^d   Iftimie, Radu I ^a   Benoît, Roux ^e   Bayly, Christopher I ^b  

^a UNIVERSITÉ DE MONTRÉAL   (Canada)

^b MERCK FROSST CENTRE FOR THERAPEUTIC RESEARCH   (Canada)

^c OpenEye Scientific Software Inc   (United States)

^d ASTRAZENECA   (United Kingdom)

^e UNIVERSITY OF CHICAGO   (United States)

Author keywords

Dielectric; Electronic polarization; Poisson boltzman; Polarizable force field; RESP

Indexed keywords

AB INITIO; ATOMIC CATIONS; ATOMIC PARTIAL CHARGES; ATOMIC RADIUS; BINDING SYSTEMS; CHARGE MODELS; CONTINUUM DIELECTRIC MODEL; CONTINUUM MODEL; DIELECTRIC CONSTANTS; ELECTRONIC POLARIZATION; ELECTROSTATIC COMPONENTS; ELECTROSTATIC POTENTIALS; INDUCTION ENERGY; INTERMOLECULAR INTERACTIONS; LEAST SQUARES; LOCAL POLARIZATION; MOLECULAR POLARIZABILITIES; PHASE PARAMETERS; POISSON-BOLTZMAN; POLARIZABLE FORCE FIELD; POLARIZABLE POTENTIAL; PYRIDONES; QUANTUM MECHANICAL; ROOT MEAN SQUARE DEVIATIONS;

ATOMS; BENZENE; CONTINUUM MECHANICS; ELECTROMAGNETIC WAVE POLARIZATION; ELECTROSTATICS; PARAFFINS; POISSON DISTRIBUTION; POISSON EQUATION; POSITIVE IONS; QUANTUM THEORY; VACUUM;

TENSORS;

4-PYRIDONE; ALKANE; AROMATIC HYDROCARBON; PYRIDINE 4 OXIDE; PYRIDONE DERIVATIVE;

ARTICLE; CHEMISTRY; ELECTRON; MOLECULAR DYNAMICS; QUANTUM THEORY; STATIC ELECTRICITY;

ALKANES; ELECTRONS; HYDROCARBONS, AROMATIC; MOLECULAR DYNAMICS SIMULATION; PYRIDONES; QUANTUM THEORY; STATIC ELECTRICITY;

EID: 76249133864     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21369     Document Type: Article

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