(Q46878444)

26 December 2017

title

Molecular mechanisms of antibiotic resistance: QM/MM modelling of deacylation in a class A beta-lactamase (English)

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26 December 2017

main subject

antibiotic resistance

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3

Hans-Dieter Höltje

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26 December 2017

Johannes C Hermann

1

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26 December 2017

Lars Ridder

series ordinal

2

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26 December 2017

Adrian J Mulholland

series ordinal

4

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26 December 2017

publication date

9 December 2005

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26 December 2017

Organic and Biomolecular Chemistry

published in

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26 December 2017

volume

4

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26 December 2017

issue

2

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26 December 2017

page(s)

206-210

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26 December 2017

A standard numbering scheme for the class A beta-lactamases

cites work

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Catalytic properties of class A beta-lactamases: efficiency and diversity

21 January 2018

1 reference

Site-directed mutagenesis of beta-lactamase I. Single and double mutants of Glu-166 and Lys-73.

21 January 2018

1 reference

Identification of Glu166 as the general base in the acylation reaction of class A beta-lactamases through QM/MM modeling

21 January 2018

1 reference

Mechanisms of antibiotic resistance: QM/MM modeling of the acylation reaction of a class A beta-lactamase with benzylpenicillin

21 January 2018

1 reference

Refined crystal structure of beta-lactamase from Citrobacter freundii indicates a mechanism for beta-lactam hydrolysis

21 January 2018

1 reference

21 January 2018

The Protein Data Bank

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Molecular structure of the acyl-enzyme intermediate in beta-lactam hydrolysis at 1.7 A resolution

21 January 2018

1 reference

A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations

21 January 2018

1 reference

CHARMM: A program for macromolecular energy, minimization, and dynamics calculations

21 January 2018

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All-atom empirical potential for molecular modeling and dynamics studies of proteins

21 January 2018

1 reference

Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model

21 January 2018

1 reference

Quantum mechanical/molecular mechanical free energy simulations of the glutathione S-transferase (M1-1) reaction with phenanthrene 9,10-oxide

21 January 2018

1 reference

QM/MM modelling of oleamide hydrolysis in fatty acid amide hydrolase (FAAH) reveals a new mechanism of nucleophile activation.

21 January 2018

1 reference

A combined QM/MM approach to protein--ligand interactions: polarization effects of the HIV-1 protease on selected high affinity inhibitors

21 January 2018

1 reference

Transition state stabilization and substrate strain in enzyme catalysis: ab initio QM/MM modelling of the chorismate mutase reaction.

21 January 2018

1 reference

How enzymes work: analysis by modern rate theory and computer simulations

21 January 2018

1 reference

VMD: visual molecular dynamics

21 January 2018

1 reference

The catalytic mechanism of beta-lactamases: NMR titration of an active-site lysine residue of the TEM-1 enzyme

21 January 2018

1 reference

Structural aspects for evolution of beta-lactamases from penicillin-binding proteins

21 January 2018

1 reference

Ultrahigh resolution structure of a class A beta-lactamase: on the mechanism and specificity of the extended-spectrum SHV-2 enzyme

21 January 2018

1 reference

Lysine-73 is involved in the acylation and deacylation of beta-lactamase

21 January 2018

1 reference

Role of protein flexibility in enzymatic catalysis: quantum mechanical-molecular mechanical study of the deacylation reaction in class A beta-lactamases

21 January 2018

1 reference

Efficiency and Evolution of Enzyme Catalysis

21 January 2018

1 reference

Theoretical studies on the deacylation step of serine protease catalysis in the gas phase, in solution, and in elastase

21 January 2018

1 reference

Frontier Bonds in QM/MM Methods: A Comparison of Different Approaches

21 January 2018

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Electrostatic analysis of TEM1 β-lactamase: effect of substrate binding, steep potential gradients and consequences of site-directed mutations

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1039/B512969A

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26 December 2017

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26 December 2017