A QM-MM interface between CHARMM and TURBOMOLE: Implementation and application to systems in bulk phase and biologically active systems

Journal of Computational Chemistry

Volumn 24, Issue 10, 2003, Pages 1240-1249

  Loferer, Markus J ^a   Loeffler, Hannes H ^a   Liedl, Klaus R ^a  

^a UNIVERSITY OF INNSBRUCK   (Austria)

Author keywords

CHARMM; QM MM; RI J method; Transition metals; TURBOMOLE

Indexed keywords

COBALT; INTERFACES (COMPUTER); MOLECULAR DYNAMICS; MOLECULAR VIBRATIONS; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY; REACTION KINETICS; TRANSITION METALS;

CONDENSED PHASE; DATA EXCHANGE; MENSHUTKIN REACTION; QUANTUM MECHANICAL MOLECULAR MECHANICAL; SOFTWARE PACKAGE CHARMM; SOFTWARE PACKAGE TURBOMOLE;

COMPUTER SOFTWARE;

COBAMAMIDE; MAGNESIUM;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; MATHEMATICS; THERMODYNAMICS;

COBAMIDES; MAGNESIUM; MATHEMATICS; MODELS, MOLECULAR; MOLECULAR CONFORMATION; MOLECULAR STRUCTURE; THERMODYNAMICS;

EID: 0038825222     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10283     Document Type: Article

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