Ab initio calculation of electrostatic multipoles with Wannier functions for large-scale biomolecular simulations

Journal of Chemical Physics

Volumn 120, Issue 9, 2004, Pages 4530-4544

  Sagui, Celeste ^a,b   Pomorski, Pawel ^a   Darden, Thomas A ^b   Roland, Christopher ^a  

^a NORTH CAROLINA STATE UNIVERSITY   (United States)

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

Author keywords

[No Author keywords available]

Indexed keywords

BIOMOLECULAR SIMULATIONS; ELECTROSTATIC MULTIPOLES;

COMPUTER SIMULATION; DIMERS; ELECTRIC CHARGE; ELECTRIC POTENTIAL; ELECTROSTATICS; PROBABILITY DENSITY FUNCTION;

MOLECULAR DYNAMICS;

BIOPOLYMER;

ALGORITHM; ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; ELECTRICITY; ELECTROCHEMISTRY; METHODOLOGY;

ALGORITHMS; BIOPOLYMERS; COMPUTER SIMULATION; ELECTROCHEMISTRY; ELECTROSTATICS; MODELS, CHEMICAL; MODELS, MOLECULAR;

EID: 1842579959     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1644800     Document Type: Article

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