Optimization of quantum mechanical molecular mechanical partitioning schemes: Gaussian delocalization of molecular mechanical charges and the double link atom method

Journal of Chemical Physics

Volumn 117, Issue 23, 2002, Pages 10534-10547

  Das, Debananda ^a   Eurenius, Kirsten P ^a   Billings, Eric M ^a   Sherwood, Paul ^b   Chatfield, David C ^a,c   Hodoŝĉek, Milan ^a,d   Brooks, Bernard R ^a  

^a NATIONAL HEART LUNG AND BLOOD INSTITUTE   (United States)

^b DARESBURY LABORATORY   (United Kingdom)

^c FLORIDA INTERNATIONAL UNIVERSITY   (United States)

^d NATIONAL INSTITUTE OF CHEMISTRY   (Slovenia)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; CALCULATIONS; CARRIER CONCENTRATION; CHEMICAL BONDS; COMPUTER SIMULATION; ELECTRON ENERGY LEVELS; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; OPTIMIZATION; PROTEINS; PROTONS;

COVALENT BOND; DELOCALIZED GAUSSIAN MOLECULAR MECHANICAL CHARGE; DOUBLE LINK ATOM; ELECTROSTATIC INTERACTION; QUANTUM MECHANICAL MOLECULAR MECHANICAL PARTITIONING; SINGLE LINK ATOM;

QUANTUM THEORY;

EID: 0037115887     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1520134     Document Type: Article

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