Charge distribution from a simple molecular orbital type calculation and non-bonding interaction terms in the force field MAB

Journal of Computer-Aided Molecular Design

Volumn 12, Issue 1, 1998, Pages 37-51

  Gerber, Paul R ^a  

^a F HOFFMANN LA ROCHE LTD   (Switzerland)

Author keywords

Charge distribution; Dipole moment; Force field; Hydration; Hydrogen bonding

Indexed keywords

CHARGE DISTRIBUTION; DIPOLE MOMENT; HYDROGEN; HYDROGEN BONDS; MOLECULAR ORBITALS; MOLECULES;

CHARGE SHIFT; FAST METHODS; FORCEFIELDS; INTERACTION TERM; NONBONDING INTERACTION; ORBITALS; ORGANIC MOLECULES; SIMPLE METHOD; SIMPLE++; SYSTEMS-DRIVEN;

HYDRATION;

HYDROCARBON; WATER;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; ELECTRICITY; HYDROGEN BOND; THERMODYNAMICS;

COMPUTER SIMULATION; ELECTROSTATICS; HYDROCARBONS; HYDROGEN BONDING; MODELS, CHEMICAL; THERMODYNAMICS; WATER;

EID: 0031616705     PISSN: 0920654X     EISSN: None     Source Type: Journal    
DOI: 10.1023/A:1007902804814     Document Type: Article

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