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Estiu, Guillermina, Suárez, Dimas, Merz, Kenneth M. (2006) Quantum mechanical and molecular dynamics simulations of ureases and Zn β-lactamases. Journal of Computational Chemistry, 27 (12). 1240-1262 doi:10.1002/jcc.20411

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Reference TypeJournal (article/letter/editorial)
TitleQuantum mechanical and molecular dynamics simulations of ureases and Zn β-lactamases
JournalJournal of Computational Chemistry
AuthorsEstiu, GuillerminaAuthor
Suárez, DimasAuthor
Merz, Kenneth M.Author
Year2006 (September)Volume27
Issue12
PublisherWiley
DOIdoi:10.1002/jcc.20411Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID3148557Long-form Identifiermindat:1:5:3148557:3
GUID0
Full ReferenceEstiu, Guillermina, Suárez, Dimas, Merz, Kenneth M. (2006) Quantum mechanical and molecular dynamics simulations of ureases and Zn β-lactamases. Journal of Computational Chemistry, 27 (12). 1240-1262 doi:10.1002/jcc.20411
Plain TextEstiu, Guillermina, Suárez, Dimas, Merz, Kenneth M. (2006) Quantum mechanical and molecular dynamics simulations of ureases and Zn β-lactamases. Journal of Computational Chemistry, 27 (12). 1240-1262 doi:10.1002/jcc.20411
In(2006, September) Journal of Computational Chemistry Vol. 27 (12) Wiley

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Suárez, Dimas, Díaz, Natalia, Merz, Kenneth M. (2002) Molecular dynamics simulations of the dinuclear zinc-β-lactamase from Bacteroides fragilis complexed with imipenem. Journal of Computational Chemistry, 23 (16). 1587-1600 doi:10.1002/jcc.10157
Suárez, Dimas, Díaz, Natalia, Merz, Kenneth M. (2003) Ureases:  Quantum Chemical Calculations on Cluster Models. Journal Of The American Chemical Society, 125 (50) 15324-15337 doi:10.1021/ja030145g
Suárez, Dimas, Merz, Kenneth M. (2001) Molecular Dynamics Simulations of the Mononuclear Zinc-β-lactamase fromBacillus Cereus. Journal Of The American Chemical Society, 123 (16) 3759-3770 doi:10.1021/ja003796a
Díaz, Natalia, Sordo, Tomás L., Merz, Kenneth M., Suárez, Dimas (2003) Insights into the Acylation Mechanism of Class A β-Lactamases from Molecular Dynamics Simulations of the TEM-1 Enzyme Complexed with Benzylpenicillin. Journal Of The American Chemical Society, 125 (3) 672-684 doi:10.1021/ja027704o
Díaz, Natalia, Suárez, Dimas, Sordo, Tomás L. (2003) Conformational properties of penicillins: Quantum chemical calculations and molecular dynamics simulations of benzylpenicillin. Journal of Computational Chemistry, 24 (15). 1864-1873 doi:10.1002/jcc.10350
Díaz, Natalia, Suárez, Dimas, Merz, Kenneth M. (2001) Molecular Dynamics Simulations of the Mononuclear Zinc-β-lactamase fromBacilluscereusComplexed with Benzylpenicillin and a Quantum Chemical Study of the Reaction Mechanism. Journal Of The American Chemical Society, 123 (40) 9867-9879 doi:10.1021/ja0113246
Díaz, Natalia, Suárez, Dimas, Sordo, Tomás L., Merz, Kenneth M. (2001) Acylation of Class A β-lactamases by Penicillins:  A Theoretical Examination of the Role of Serine 130 and the β-lactam Carboxylate Group. The Journal of Physical Chemistry B, 105 (45). 11302-11313 doi:10.1021/jp012881h
Suárez, Ernesto, Díaz, Natalia, Méndez, Jefferson, Suárez, Dimas (2013) CENCALC: A computational tool for conformational entropy calculations from molecular simulations. Journal of Computational Chemistry, 34 (23). 2041-2054 doi:10.1002/jcc.23350
Estiu, Guillermina, Merz, Kenneth M. (2007) Competitive Hydrolytic and Elimination Mechanisms in the Urease Catalyzed Decomposition of Urea. The Journal of Physical Chemistry B, 111 (34). 10263-10274 doi:10.1021/jp072323o
Estiu, Guillermina, Merz, Kenneth M. (2007) The Hydrolysis of Amides and the Proficiency of Amidohydrolases. The Burden Borne bykw. The Journal of Physical Chemistry B, 111 (23). 6507-6519 doi:10.1021/jp0677086
Estiu, Guillermina, Merz, Kenneth M. (2004) The Hydrolysis of Urea and the Proficiency of Urease. Journal Of The American Chemical Society, 126 (22) 6932-6944 doi:10.1021/ja049327g
 
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