Towards an accurate representation of electrostatics in classical force fields: Efficient implementation of multipolar interactions in biomolecular simulations

Journal of Chemical Physics

Volumn 120, Issue 1, 2004, Pages 73-87

  Sagui, Celeste ^a   Pedersen, Lee G ^b,c   Darden, Thomas A ^c  

^a NORTH CAROLINA STATE UNIVERSITY   (United States)

^b UNIVERSITY OF NORTH CAROLINA   (United States)

^c NATIONAL INSTITUTE OF ENVIRONMENTAL HEALTH SCIENCES   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BIOMOLECULAR SIMULATIONS; MULTIPOLAR INTERACTIONS;

CARRIER CONCENTRATION; CHEMICAL BONDS; COMPUTER SIMULATION; ELECTROSTATICS; GREEN'S FUNCTION; MATHEMATICAL MODELS; TENSORS;

MACROMOLECULES;

WATER;

ALGORITHM; ARTICLE; BIOLOGY; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; ELECTRICITY; THERMODYNAMICS;

ALGORITHMS; COMPUTATIONAL BIOLOGY; COMPUTER SIMULATION; ELECTROSTATICS; MOLECULAR CONFORMATION; THERMODYNAMICS; WATER;

EID: 0942288583     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1630791     Document Type: Article

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