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Water-mediated interactions enable smooth substrate transport in a bacterial efflux pump

Biochimica et biophysica acta. General subjects, 2018-04, Vol.1862 (4), p.836-845

2018

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Force Fields, Quantum-Mechanical- and Molecular-Dynamics-Based Descriptors of Radiometal-Chelator Complexes

Molecules (Basel, Switzerland), 2024-09, Vol.29 (18), p.4416

2024

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A Database of Force-Field Parameters, Dynamics, and Properties of Antimicrobial Compounds

Molecules (Basel, Switzerland), 2015-08, Vol.20 (8), p.13997-14021

2015

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Promising Molecular Architectures for Two-Photon Probes in the Diagnosis of α-Synuclein Aggregates

Molecules (Basel, Switzerland), 2024-06, Vol.29 (12), p.2817

2024

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Molecular Interactions of Carbapenem Antibiotics with the Multidrug Efflux Transporter AcrB of Escherichia coli

International journal of molecular sciences, 2020-01, Vol.21 (3), p.860

2020

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A New Critical Conformational Determinant of Multidrug Efflux by an MFS Transporter

Journal of molecular biology, 2018-04, Vol.430 (9), p.1368-1385

2018

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Common recognition topology of mex transporters of Pseudomonas aeruginosa revealed by molecular modelling

Frontiers in pharmacology, 2022-11, Vol.13, p.1021916-1021916

2022

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The Structural and Functional Study of Efflux Pumps Belonging to the RND Transporters Family from Gram-Negative Bacteria

Antibiotics (Basel), 2022-03, Vol.11 (4), p.429

2022

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Copper−1,10-Phenanthroline Complexes Binding to DNA: Structural Predictions from Molecular Simulations

The journal of physical chemistry. B, 2009-08, Vol.113 (31), p.10881-10890

2009

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A framework for dissecting affinities of multidrug efflux transporter AcrB to fluoroquinolones

Communications biology, 2022-10, Vol.5 (1), p.1062-1062, Article 1062

2022

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Extracting Conformational Ensembles of Small Molecules from Molecular Dynamics Simulations: Ampicillin as a Test Case

Computation, 2016, Vol.4 (1), p.5

2016

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Bad Bugs in the XXIst Century: Resistance Mediated by Multi-Drug Efflux Pumps in Gram-Negative Bacteria

2016

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Docking Applied to the Prediction of the Affinity of Compounds to P-Glycoprotein

BioMed research international, 2014-01, Vol.2014 (2014), p.1-10

2014

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Tripartite efflux pumps of the RND superfamily: what did we learn from computational studies?

Microbiology (Society for General Microbiology), 2023-03, Vol.169 (3)

2023

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HIV-1 Protease Dimerization Dynamics Reveals a Transient Druggable Binding Pocket at the Interface

Scientific reports, 2015-12, Vol.5 (1), p.18555-18555, Article 18555

2015

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Computer simulations of the activity of RND efflux pumps

Research in microbiology, 2018-09, Vol.169 (7-8), p.384-392

2018

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Machine Learning Integrating Protein Structure, Sequence, and Dynamics to Predict the Enzyme Activity of Bovine Enterokinase Variants

Journal of chemical information and modeling, 2024-04, Vol.64 (7), p.2681-2694

2024

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Molecular insights into the Patched1 drug efflux inhibitory activity of panicein A hydroquinone: a computational study

Physical chemistry chemical physics : PCCP, 2021-04, Vol.23 (13), p.813-822

2021

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Native or Non-Native Protein–Protein Docking Models? Molecular Dynamics to the Rescue

Journal of chemical theory and computation, 2021-09, Vol.17 (9), p.5944-5954

2021

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Computational Study of the Interaction between Antimicrobial Compounds and Efflux Systems of Gram-Negative Bacteria

Biophysical journal, 2017-02, Vol.112 (3), p.274a-274a

2017

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Molecular Rationale Behind the Differential Substrate Specificity of RND Transporters AcrB and AcrD

Biophysical journal, 2017-02, Vol.112 (3), p.274a-274a

2017

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Multidrug Binding Properties of the AcrB Efflux Pump Characterized by Molecular Dynamics Simulations

Biophysical journal, 2013-01, Vol.104 (2), p.285a-286a

2013

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Pyridylpiperazine-based allosteric inhibitors of RND-type multidrug efflux pumps

Nature communications, 2022-01, Vol.13 (1), p.115-115, Article 115

2022

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Molecular basis for the different interactions of congeneric substrates with the polyspecific transporter AcrB

Biochimica et biophysica acta. Biomembranes, 2019-07, Vol.1861 (7), p.1397-1408

2019

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Binding of Antibiotics to the Multidrug Efflux Pump AcrB of E. coli Investigated by Molecular Docking

Biophysical journal, 2017-02, Vol.112 (3), p.493a-494a

2017

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Water-mediated interactions enable smooth substrate transport in a bacterial efflux pump

Force Fields, Quantum-Mechanical- and Molecular-Dynamics-Based Descriptors of Radiometal-Chelator Complexes

A Database of Force-Field Parameters, Dynamics, and Properties of Antimicrobial Compounds

Promising Molecular Architectures for Two-Photon Probes in the Diagnosis of α-Synuclein Aggregates

Molecular Interactions of Carbapenem Antibiotics with the Multidrug Efflux Transporter AcrB of Escherichia coli

A New Critical Conformational Determinant of Multidrug Efflux by an MFS Transporter

Common recognition topology of mex transporters of Pseudomonas aeruginosa revealed by molecular modelling

The Structural and Functional Study of Efflux Pumps Belonging to the RND Transporters Family from Gram-Negative Bacteria

Copper−1,10-Phenanthroline Complexes Binding to DNA: Structural Predictions from Molecular Simulations

A framework for dissecting affinities of multidrug efflux transporter AcrB to fluoroquinolones

Extracting Conformational Ensembles of Small Molecules from Molecular Dynamics Simulations: Ampicillin as a Test Case

Bad Bugs in the XXIst Century: Resistance Mediated by Multi-Drug Efflux Pumps in Gram-Negative Bacteria

Docking Applied to the Prediction of the Affinity of Compounds to P-Glycoprotein

Tripartite efflux pumps of the RND superfamily: what did we learn from computational studies?

HIV-1 Protease Dimerization Dynamics Reveals a Transient Druggable Binding Pocket at the Interface

Computer simulations of the activity of RND efflux pumps

Machine Learning Integrating Protein Structure, Sequence, and Dynamics to Predict the Enzyme Activity of Bovine Enterokinase Variants

Molecular insights into the Patched1 drug efflux inhibitory activity of panicein A hydroquinone: a computational study

Native or Non-Native Protein–Protein Docking Models? Molecular Dynamics to the Rescue

Computational Study of the Interaction between Antimicrobial Compounds and Efflux Systems of Gram-Negative Bacteria

Molecular Rationale Behind the Differential Substrate Specificity of RND Transporters AcrB and AcrD

Multidrug Binding Properties of the AcrB Efflux Pump Characterized by Molecular Dynamics Simulations

Pyridylpiperazine-based allosteric inhibitors of RND-type multidrug efflux pumps

Molecular basis for the different interactions of congeneric substrates with the polyspecific transporter AcrB

Binding of Antibiotics to the Multidrug Efflux Pump AcrB of E. coli Investigated by Molecular Docking

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