Development of a polarizable force field for proteins via ab initio quantum chemistry: First generation model and gas phase tests

Journal of Computational Chemistry

Volumn 23, Issue 16, 2002, Pages 1515-1531

  Kaminski, George A ^a   Stern, Harry A ^a   Berne, B J ^a   Friesner, Richard A ^a   Cao, Yixiang X ^b   Murphy, Robert B ^b   Zhou, Ruhong ^b   Halgren, Thomas A ^b  

^a Och Spine at New York Presbyterian Hospitals   (United States)

^b SCHRÖDINGER INC   (United States)

Author keywords

ab initio quantum chemistry; Gas phase tests; Polarizable force field

Indexed keywords

COMPUTER SIMULATION; COSTS; ELECTROSTATICS; MOLECULAR DYNAMICS; POLARIZATION;

QUANTUM CHEMISTRY;

PROTEINS;

AMINO ACID; PEPTIDE; PROTEIN; SOLVENT;

ALGORITHM; ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; ELECTROCHEMISTRY; PHYSICAL CHEMISTRY; PROTEIN CONFORMATION; QUANTUM THEORY;

ALGORITHMS; AMINO ACIDS; CHEMISTRY, PHYSICAL; COMPUTER SIMULATION; ELECTROCHEMISTRY; MODELS, MOLECULAR; PEPTIDES; PROTEIN CONFORMATION; PROTEINS; QUANTUM THEORY; SOLVENTS;

EID: 0036882094     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10125     Document Type: Article

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