Mixed ab initio QM/MM modeling using frozen orbitals and tests with alanine dipeptide and tetrapeptide

Journal of Computational Chemistry

Volumn 20, Issue 14, 1999, Pages 1468-1494

  Philipp, Dean M ^a   Friesner, Richard A ^a  

^a Och Spine at New York Presbyterian Hospitals   (United States)

Author keywords

Ab initio; Computer simulation; Enzyme active site; Force field; Molecular mechanics; Pep tides; Proteins; QM MM; Quantum mechanics

Indexed keywords

EID: 0001420061     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(19991115)20:14<1468::AID-JCC2>3.0.CO;2-0     Document Type: Article

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