A Point-Charge Force Field for Molecular Mechanics Simulations of Proteins Based on Condensed-Phase Quantum Mechanical Calculations

Journal of Computational Chemistry

Volumn 24, Issue 16, 2003, Pages 1999-2012

  Duan, Yong ^a   Wu, Chun ^a   Chowdhury, Shibasish ^a   Lee, Mathew C ^a   Xiong, Guoming ^a   Zhang, Wei ^a   Yang, Rong ^a   Cieplak, Piotr ^b,c   Luo, Ray ^b   Lee, Taisung ^b,c   Caldwell, James ^b   Wang, Junmei ^b   Kollman, Peter ^b  

^a UNIVERSITY OF DELAWARE   (United States)

^b UNIVERSITY OF CALIFORNIA   (United States)

^c ACCELRYS INC   (United States)

Author keywords

Molecular mechanics simulations; Point charge force field; Quantum mechanical calculations

Indexed keywords

CHEMICAL BONDS; ELECTROSTATICS; NUCLEIC ACIDS; ORGANIC SOLVENTS; PERMITTIVITY; PROTEINS; QUANTUM THEORY;

ELECTROSTATIC POTENTIAL; QUANTUM MECHANICAL CALCULATIONS;

MOLECULAR DYNAMICS;

AMINO ACID; DIPEPTIDE; PEPTIDE; PROTEIN; SOLVENT; WATER;

ALGORITHM; ARTICLE; CHEMISTRY; COMPUTER SIMULATION; ELECTRICITY; FACTUAL DATABASE; HYDROGEN BOND; MATHEMATICAL COMPUTING; PHYSICAL CHEMISTRY; PROTEIN CONFORMATION; PROTEIN SECONDARY STRUCTURE; QUANTUM THEORY; THEORETICAL MODEL; THERMODYNAMICS;

ALGORITHMS; AMINO ACIDS; CHEMISTRY, PHYSICAL; COMPUTER SIMULATION; DATABASES, FACTUAL; DIPEPTIDES; ELECTROSTATICS; HYDROGEN BONDING; MATHEMATICAL COMPUTING; MODELS, THEORETICAL; PEPTIDES; PROTEIN CONFORMATION; PROTEIN STRUCTURE, SECONDARY; PROTEINS; QUANTUM THEORY; SOLVENTS; THERMODYNAMICS; WATER;

EID: 0242663237     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10349     Document Type: Article

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