QM/MM calculations with deMon2k

Molecules

Volumn 20, Issue 3, 2015, Pages 4780-4812

  Salahub, Dennis R ^a   Noskov, Sergei Yu ^a   Lev, Bogdan ^b   Zhang, Rui ^a   Ngo, Van ^a   Goursot, Annick ^c   Calaminici, Patrizia ^d   Köster, Andreas M ^d   Alvarez Ibarra, Aurelio ^d   Mejía Rodríguez, Daniel ^d   Řezáč, Jan ^e   Cailliez, Fabien ^f   De La Lande, Aurélien ^f  

^a UNIVERSITY OF CALGARY   (Canada)

^b RMIT UNIVERSITY   (Australia)

^c INSTITUT CHARLES GERHARDT   (France)

^d DEPARTAMENTO DE FÍSICA   (Mexico)

^e INSTITUTE OF ORGANIC CHEMISTRY AND BIOCHEMISTRY   (Czech Republic)

^f UNIVERSITÉ PARIS SUD   (France)

Author keywords

Auxiliary DFT; Biomolecular modeling; Constrained DFT; deMon2k software; Density functional theory; Double asymptotic expansion; QM MM; Quantum Mechanical Molecular Mechanical

Indexed keywords

PEPTIDE; POLYGLUTAMINE;

CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER PROGRAM; HUMAN; MOLECULAR DYNAMICS; QUANTUM THEORY;

HUMANS; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; PEPTIDES; QUANTUM THEORY; SOFTWARE;

EID: 84929600896     PISSN: None     EISSN: 14203049     Source Type: Journal    
DOI: 10.3390/molecules20034780     Document Type: Review

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