Combining self-consistent-charge density-functional tight-binding (SCC-DFTB) with molecular mechanics by the generalized hybrid orbital (GHO) method

Journal of Physical Chemistry A

Volumn 108, Issue 25, 2004, Pages 5454-5463

  Pu, Jingzhi ^a   Gao, Jiali ^a   Truhlar, Donald G ^a  

^a University of Minnesota   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTROSTATIC EFFECTS; ELECTROSTATIC INTERACTIONS; GENERALIZED HYBRID ORBITAL (GHO) METHOD; MOLECULAR MECHANICS;

ALGORITHMS; AMINO ACIDS; BOUNDARY CONDITIONS; ELECTRONIC PROPERTIES; ENZYMES; GAUSSIAN NOISE (ELECTRONIC); POLARIZATION; PROTONS; QUANTUM THEORY; TORSION TESTING;

MOLECULAR DYNAMICS;

EID: 3142766126     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp049529z     Document Type: Article

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