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Multidrug binding properties of the AcrB efflux pump characterized by molecular dynamics simulations

Proceedings of the National Academy of Sciences - PNAS, 2012-12, Vol.109 (50), p.20637-20642

2012

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Heterochirality and Halogenation Control Phe-Phe Hierarchical Assembly

ACS nano, 2020-12, Vol.14 (12), p.16951-16961

2020

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Aminoacyl β-naphthylamides as substrates and modulators of AcrB multidrug efflux pump

Proceedings of the National Academy of Sciences - PNAS, 2016-02, Vol.113 (5), p.1405-1410

2016

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Molecular basis for inhibition of AcrB multidrug efflux pump by novel and powerful pyranopyridine derivatives

Proceedings of the National Academy of Sciences - PNAS, 2016-03, Vol.113 (13), p.3509-3514

2016

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Binding and Transport of Carboxylated Drugs by the Multidrug Transporter AcrB

Journal of molecular biology, 2020-02, Vol.432 (4), p.861-877

2020

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Molecular Rationale behind the Differential Substrate Specificity of Bacterial RND Multi-Drug Transporters

Scientific reports, 2017-08, Vol.7 (1), p.8075-18, Article 8075

2017

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RND efflux pumps: structural information translated into function and inhibition mechanisms

Current topics in medicinal chemistry, 2013, Vol.13 (24), p.3079

2013

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AcrB drug-binding pocket substitution confers clinically relevant resistance and altered substrate specificity

Proceedings of the National Academy of Sciences - PNAS, 2015-03, Vol.112 (11), p.3511-3516

2015

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Structural and functional analysis of the promiscuous AcrB and AdeB efflux pumps suggests different drug binding mechanisms

Nature communications, 2021-11, Vol.12 (1), p.6919-14, Article 6919

2021

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Chlorpromazine and Amitriptyline Are Substrates and Inhibitors of the AcrB Multidrug Efflux Pump

mBio, 2020-06, Vol.11 (3)

2020

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Perturbed structural dynamics underlie inhibition and altered efflux of the multidrug resistance pump AcrB

Nature communications, 2020-11, Vol.11 (1), p.5565-5565, Article 5565

2020

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Effect of site-directed mutations in multidrug efflux pump AcrB examined by quantitative efflux assays

Biochemical and biophysical research communications, 2016-11, Vol.480 (4), p.552-557

2016

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Molecular Dynamics Computer Simulations of Multidrug RND Efflux Pumps

Computational and structural biotechnology journal, 2013-02, Vol.5 (6), p.e201302008-e201302008, Article e201302008

2013

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Molecular Determinants of the Promiscuity of MexB and MexY Multidrug Transporters of Pseudomonas aeruginosa

Frontiers in microbiology, 2018-06, Vol.9, p.1144-1144

2018

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Folding and Self-Assembly of the TatA Translocation Pore Based on a Charge Zipper Mechanism

Cell, 2013-01, Vol.152 (1-2), p.316-326

2013

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Identification and characterization of carbapenem binding sites within the RND-transporter AcrB

Biochimica et biophysica acta. Biomembranes, 2019-01, Vol.1861 (1), p.62-74

2019

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Molecular determinants of avoidance and inhibition of Pseudomonas aeruginosa MexB efflux pump

mBio, 2023-08, Vol.14 (4), p.e0140323

2023

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Computational modelling of efflux pumps and their inhibitors

Essays in biochemistry, 2017-03, Vol.61 (1), p.141

2017

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Functional rotation of the transporter AcrB: insights into drug extrusion from simulations

PLoS computational biology, 2010-06, Vol.6 (6), p.e1000806

2010

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A Novel Dendrimeric Peptide with Antimicrobial Properties: Structure-Function Analysis of SB056

Biophysical journal, 2012-03, Vol.102 (5), p.1039-1048

2012

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Effect of the F610A Mutation on Substrate Extrusion in the AcrB Transporter: Explanation and Rationale by Molecular Dynamics Simulations

Journal of the American Chemical Society, 2011-07, Vol.133 (28), p.10704-10707

2011

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Molecular rationale for the impairment of the MexAB-OprM efflux pump by a single mutation in MexA

Computational and structural biotechnology journal, 2022-01, Vol.20, p.252-260

2022

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Role of Water during the Extrusion of Substrates by the Efflux Transporter AcrB

The journal of physical chemistry. B, 2011-06, Vol.115 (25), p.8278-8287

2011

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AB-DB: Force-Field parameters, MD trajectories, QM-based data, and Descriptors of Antimicrobials

Scientific data, 2022-04, Vol.9 (1), p.148-12, Article 148

2022

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Multidrug binding properties of the AcrB efflux pump characterized by molecular dynamics simulations

Heterochirality and Halogenation Control Phe-Phe Hierarchical Assembly

Aminoacyl β-naphthylamides as substrates and modulators of AcrB multidrug efflux pump

Molecular basis for inhibition of AcrB multidrug efflux pump by novel and powerful pyranopyridine derivatives

Binding and Transport of Carboxylated Drugs by the Multidrug Transporter AcrB

Molecular Rationale behind the Differential Substrate Specificity of Bacterial RND Multi-Drug Transporters

RND efflux pumps: structural information translated into function and inhibition mechanisms

AcrB drug-binding pocket substitution confers clinically relevant resistance and altered substrate specificity

Structural and functional analysis of the promiscuous AcrB and AdeB efflux pumps suggests different drug binding mechanisms

Chlorpromazine and Amitriptyline Are Substrates and Inhibitors of the AcrB Multidrug Efflux Pump

Perturbed structural dynamics underlie inhibition and altered efflux of the multidrug resistance pump AcrB

Effect of site-directed mutations in multidrug efflux pump AcrB examined by quantitative efflux assays

Molecular Dynamics Computer Simulations of Multidrug RND Efflux Pumps

Molecular Determinants of the Promiscuity of MexB and MexY Multidrug Transporters of Pseudomonas aeruginosa

Folding and Self-Assembly of the TatA Translocation Pore Based on a Charge Zipper Mechanism

Identification and characterization of carbapenem binding sites within the RND-transporter AcrB

Predictive Rules of Efflux Inhibition and Avoidance in Pseudomonas aeruginosa

Molecular determinants of avoidance and inhibition of Pseudomonas aeruginosa MexB efflux pump

Computational modelling of efflux pumps and their inhibitors

Functional rotation of the transporter AcrB: insights into drug extrusion from simulations

A Novel Dendrimeric Peptide with Antimicrobial Properties: Structure-Function Analysis of SB056

Effect of the F610A Mutation on Substrate Extrusion in the AcrB Transporter: Explanation and Rationale by Molecular Dynamics Simulations

Molecular rationale for the impairment of the MexAB-OprM efflux pump by a single mutation in MexA

Role of Water during the Extrusion of Substrates by the Efflux Transporter AcrB

AB-DB: Force-Field parameters, MD trajectories, QM-based data, and Descriptors of Antimicrobials

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