Theoretical studies of the hydrolysis of antibiotics catalyzed by a metallo-β-lactamase
Silvia Castillo
Archives of Biochemistry and Biophysics, 2015
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Structure-based computational study of the hydrolysis of New Delhi metallo-β-lactmase-1
Lu Jin
Biochemical and Biophysical Research Communications, 2013
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Molecular dynamics and quantum mechanical calculations on the mononuclear zinc-β-lactamase from Bacillus cereus: Protonation state of the active site and imipenem binding
Natalia Díaz
Journal of Molecular Structure: THEOCHEM, 2009
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Quantum Mechanical Approach for the Catalytic Mechanism of Dinuclear Zinc Metallo-β-lactamase by Penicillin and Cephalexin: Kinetic and Thermodynamic Points of View
Mina Ghiasi
Physical Chemistry Research, 2017
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Insights into the Acylation Mechanism of Class A β-Lactamases from Molecular Dynamics Simulations of the TEM1 Enzyme Complexed with Benzylpenicillin
Natalia Diaz
Journal of The American Chemical Society, 2003
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Molecular dynamics simulations of the dinuclear zinc-β-lactamase from Bacteroides fragilis complexed with imipenem
Natalia Diaz
Journal of Computational Chemistry, 2002
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Asp120Asn mutation impairs the catalytic activity of NDM-1 metallo-β-lactamase: experimental and computational study
Fan Zhang
Physical Chemistry Chemical Physics, 2014
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Insight into the mechanism of the IMP-1 metallo- -lactamase by molecular dynamics simulations
Rolf Schmid
Protein Engineering Design and Selection, 2003
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Trapping and Characterization of a Reaction Intermediate in Carbapenem Hydrolysis by B. cereus Metallo-β-lactamase
Ernesto Mata
Journal of the American Chemical Society, 2008
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Exploring the role of L209 residue in the active site of NDM-1 a metallo-β-lactamase
Gianfranco Amicosante
PLOS ONE, 2018
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Molecular dynamics simulations of the dinuclear zinc--lactamase from Bacteroides fragilis complexed with imipenem
Natalia Diaz
Journal of Computational Chemistry, 2002
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Molecular dynamics simulation in aqueous solution of N -methylazetidinone as a model of β -lactam antibiotics
Juan Luis Pascual-Ahuir
Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), 1999
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Theoretical Calculations of β-Lactam Antibiotics. Part VII. Influence of the solvent on the basic hydrolysis of the β-lactam ring
Josefa Donoso
Helvetica Chimica Acta, 1996
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Metallo-β-Lactamase Inhibitors Inspired on Snapshots from the Catalytic Mechanism
Graciela Mahler
Biomolecules, 2020
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Theoretical calculations of β-lactam antibiotics. III. AM1, MNDO, and MINDO/3 calculations of hydrolysis of β-lactam compound (azetidin-2-one ring)
Josefa Donoso
Journal of Computational Chemistry, 1992
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Structure of Apo- and Monometalated Forms of NDM-1—A Highly Potent Carbapenem-Hydrolyzing Metallo-β-Lactamase
Gyorgy Babnigg
PLoS ONE, 2011
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Biapenem Inactivation by B2 Metallo β-Lactamases: Energy Landscape of the Hydrolysis Reaction
Domenico Gatti
PLoS ONE, 2013
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Benchmark studies of hydrogen bond governing reactivity of cephalosporins in L1 metallo‐β‐lactamase: Efficient and reliable QSPR equations
Vladimir Tsirelson
International Journal of Quantum Chemistry, 2020
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Mechanism of Acyl–Enzyme Complex Formation from the Henry–Michaelis Complex of Class C β-Lactamases with β-Lactam Antibiotics
ravi tripathi
Journal of the American Chemical Society, 2013
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The N···H hydrogen bond strength in the transition state at the limiting step determines the reactivity of cephalosporins in the active site of L1 metallo-β-lactamase
Vladimir Tsirelson
Mendeleev Communications, 2019
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Covalent docking and molecular dynamics simulations reveal the specificity-shifting mutations Ala237Arg and Ala237Lys in TEM beta-lactamase
Brenda Rubenstein
PLOS Computational Biology, 2022
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Molecular Dynamics Simulations of the TEM-1 β-Lactamase Complexed with Cephalothin
Natalia Diaz
Journal of Medicinal Chemistry, 2005
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Role of Zinc Content on the Catalytic Efficiency of B1 Metallo β-Lactamases
Michael Klein
Journal of the American Chemical Society, 2007
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ChemInform Abstract: Theoretical Calculations of β-Lactam Antibiotics. Part 7. Influence of the Solvent on the Basic Hydrolysis of the β-Lactam Ring
J. Frau, Josefa Donoso
ChemInform, 1996
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Zinc Metallo-β-Lactamase from Bacteroides fragilis : A Quantum Chemical Study on Model Systems of the Active Site
Natalia Diaz
Journal of The American Chemical Society, 2000
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Ab Initio Calculations on Neutral and Alkaline Hydrolyses of β-Lactam Antibiotics. A Theoretical Study Including Solvent Effects
Juan Luis Pascual-Ahuir
The Journal of Physical Chemistry B, 1997
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Modelling nucleophilic attack on β-lactam antibiotics. A PM3 study
Alfonso Hernandez-Laguna
Journal of Molecular Structure-theochem, 1993
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Complexes of thiomandelate and captopril mercaptocarboxylate inhibitors to metallo-β-lactamase by polarizable molecular mechanics. Validation on model binding sites by quantum chemistry
Jean-Philip Piquemal
Journal of Computational Chemistry, 2005
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Mechanism and Kinetics of Aztreonam Hydrolysis Catalyzed by Class-C β-Lactamase: A Temperature-Accelerated Sliced Sampling Study
ravi tripathi
The journal of physical chemistry. B, 2018
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Theoretical Study of the Alkaline Hydrolysis of a Bicyclic Aza-β-lactam
Josefa Donoso
The Journal of Physical Chemistry B, 2000
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Revealing electronic features governing hydrolysis of cephalosporins in the active site of the L1 metallo-β-lactamase
Vladimir Tsirelson
RSC Advances, 2020
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Overcoming differences: The catalytic mechanism of metallo-β-lactamases
María Rocío Meini
FEBS Letters, 2015
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Investigation of the acylation mechanism of class C beta-lactamase: pKa calculation, molecular dynamics simulation and quantum mechanical calculation
Pradipta Bandyopadhyay
Journal of Molecular Modeling, 2012
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Kinetic Studies of Metallo - β - Lactamase NDM - 1
Manu Chaudhary
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