CHARMM fluctuating charge force field for proteins: I parameterization and application to bulk organic liquid simulations

Journal of Computational Chemistry

Volumn 25, Issue 1, 2004, Pages 1-16

  Patel, Sandeep ^a   Brooks III, Charles L ^a  

^a SCRIPPS RESEARCH INSTITUTE   (United States)

Author keywords

Charge equilibration; Density functional theory; Molecular simulations; Polarizable force field

Indexed keywords

COMPUTER SIMULATION; DIMERIZATION; ELECTROSTATICS; HYDROGEN BONDS; INTERFACES (MATERIALS); MOLECULAR DYNAMICS; PHASE COMPOSITION; PROBABILITY DENSITY FUNCTION; PROBES;

ATOMIC HARDNESS; CHARGE EQUILIBRATION; DENSITY FUNCTIONAL THEORY; ELECTRONEGATIVITIES; ELECTROSTATIC MODEL PARAMETERS; FLUCTUATING CHARGE; MOLECULAR DIPOLE MOMENTS; MOLECULAR SIMULATION; POLARIZABLE FORCE FIELD;

PROTEINS;

ORGANIC COMPOUND; PROTEIN;

ARTICLE; CHEMISTRY; COMPUTER SIMULATION; THEORETICAL MODEL;

COMPUTER SIMULATION; MODELS, THEORETICAL; ORGANIC CHEMICALS; PROTEINS;

EID: 0347655649     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10355     Document Type: Article

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