Lista de obras - Attilio V Vargiu - Dominio Público Uruguay

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

artículo científico publicado en 2015

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

artículo científico publicado en 2018

A kinetic Monte Carlo approach to investigate antibiotic translocation through bacterial porins

artículo científico publicado en 2012

A novel dendrimeric peptide with antimicrobial properties: structure-function analysis of SB056.

artículo científico publicado en 2012

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

artículo científico publicado en 2015

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

artículo científico publicado en 2016

Anthramycin-DNA binding explored by molecular simulations.

artículo científico

Atomistic-level portrayal of drug-DNA Interplay: a history of courtships and meetings revealed by molecular simulations

artículo científico

Binding and Transport of Carboxylated Drugs by the Multidrug Transporter AcrB

artículo científico publicado en 2019

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

artículo científico publicado en 2020

Computational modelling of efflux pumps and their inhibitors.

artículo científico publicado en 2017

Computational study of correlated domain motions in the AcrB efflux transporter.

artículo científico publicado en 2015

Computer simulations of the activity of RND efflux pumps

artículo científico publicado en 2018

Copper-1,10-phenanthroline complexes binding to DNA: structural predictions from molecular simulations

artículo científico publicado en 2009

Coupling enhanced sampling of the apo-receptor with template-based ligand conformers selection: performance in pose prediction in the D3R Grand Challenge 4

artículo científico publicado en 2019

Cryo-EM Structure and Molecular Dynamics Analysis of the Fluoroquinolone Resistant Mutant of the AcrB Transporter from Salmonella

artículo científico publicado en 2020

Design of a hydrophobic tripeptide that self-assembles into amphiphilic superstructures forming a hydrogel biomaterial.

artículo científico publicado en 2016

Detecting DNA mismatches with metallo-insertors: a molecular simulation study

scientific article published on 30 January 2012

Different Molecular Mechanisms of Inhibition of Bovine Viral Diarrhea Virus and Hepatitis C Virus RNA-Dependent RNA Polymerases by a Novel Benzimidazole ⬇️

artículo científico publicado el 15 de mayo de 2013

Dissociation of minor groove binders from DNA: insights from metadynamics simulations

artículo científico publicado en 2008

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

artículo científico publicado en 2016

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

artículo científico publicado en 2016

Effect of the F610A mutation on substrate extrusion in the AcrB transporter: explanation and rationale by molecular dynamics simulations

artículo científico publicado en 2011

Folding and self-assembly of the TatA translocation pore based on a charge zipper mechanism

artículo científico publicado en 2013

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

artículo científico publicado en 2010

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

artículo científico publicado en 2015

Heterochirality and Halogenation Control Phe-Phe Hierarchical Assembly

artículo científico publicado en 2020

Holo-like and Druggable Protein Conformations from Enhanced Sampling of Binding Pocket Volume and Shape

artículo científico publicado en 2019

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

artículo científico publicado en 2018

Insights into the homo-oligomerization properties of N-terminal coiled-coil domain of Ebola virus VP35 protein.

artículo científico publicado en 2018

Magnetic coupling between copper(II) ions mediated by hydrogen-bonded (neutral) water molecules.

artículo científico publicado en 2009

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

artículo científico publicado en 2018

Molecular Dynamics Computer Simulations of Multidrug RND Efflux Pumps

scientific article published on 03 March 2013

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

artículo científico publicado en 2020

Molecular Interactions of Cephalosporins with the Deep Binding Pocket of the RND Transporter AcrB

scientific article published on 28 May 2019

Molecular Modeling of Multidrug Properties of Resistance Nodulation Division (RND) Transporters.

artículo científico publicado en 2018

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

artículo científico publicado en 2017

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

artículo científico publicado en 2016

Molecular mechanism of viral resistance to a potent non-nucleoside inhibitor unveiled by molecular simulations

artículo científico publicado en 2014

Molecular recognition of DNA by ligands: roughness and complexity of the free energy profile

artículo científico publicado en 2013

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

artículo científico publicado en 2012

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

scientific article published on 04 November 2020

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

artículo científico publicado en 2022

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

artículo científico

Recognition of imipenem and meropenem by the RND-transporter MexB studied by computer simulations

artículo científico publicado en 2012

Relevance of Ebola virus VP35 homo-dimerization on the type I interferon cascade inhibition

artículo científico publicado en 2019

Role of water during the extrusion of substrates by the efflux transporter AcrB.

artículo científico publicado en 2011

Ru[(bpy)₂(dppz)]²⁺ and Rh[(bpy)₂(chrysi)]³⁺ targeting double strand DNA: the shape of the intercalating ligand tunes the free energy landscape of deintercalation

artículo científico publicado en 2014

Some ligands enhance the efflux of other ligands by the Escherichia coli multidrug pump AcrB.

artículo científico publicado en 2013

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

artículo científico publicado en 2021

Structure–Activity Relationship Study of Hydroxycoumarins and Mushroom Tyrosinase

artículo científico publicado en 2015

The Phe-Phe Motif for Peptide Self-Assembly in Nanomedicine

artículo científico publicado en 2015

The challenge of intracellular antibiotic accumulation, a function of fluoroquinolone influx versus bacterial efflux

scientific article published on 28 April 2020

The hydrolysis mechanism of the anticancer ruthenium drugs NAMI-A and ICR investigated by DFT-PCM calculations

artículo científico publicado en 2008

Water-chloride and water-bromide hydrogen-bonded networks: influence of the nature of the halide ions on the stability of the supramolecular assemblies.

artículo científico publicado en 2009

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

artículo científico publicado en 2018

Lista de obras de Attilio V Vargiu

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

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

A kinetic Monte Carlo approach to investigate antibiotic translocation through bacterial porins

A novel dendrimeric peptide with antimicrobial properties: structure-function analysis of SB056.

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

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

Anthramycin-DNA binding explored by molecular simulations.

Atomistic-level portrayal of drug-DNA Interplay: a history of courtships and meetings revealed by molecular simulations

Binding and Transport of Carboxylated Drugs by the Multidrug Transporter AcrB

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

Computational modelling of efflux pumps and their inhibitors.

Computational study of correlated domain motions in the AcrB efflux transporter.

Computer simulations of the activity of RND efflux pumps

Copper-1,10-phenanthroline complexes binding to DNA: structural predictions from molecular simulations

Coupling enhanced sampling of the apo-receptor with template-based ligand conformers selection: performance in pose prediction in the D3R Grand Challenge 4

Cryo-EM Structure and Molecular Dynamics Analysis of the Fluoroquinolone Resistant Mutant of the AcrB Transporter from Salmonella

Design of a hydrophobic tripeptide that self-assembles into amphiphilic superstructures forming a hydrogel biomaterial.

Detecting DNA mismatches with metallo-insertors: a molecular simulation study

Different Molecular Mechanisms of Inhibition of Bovine Viral Diarrhea Virus and Hepatitis C Virus RNA-Dependent RNA Polymerases by a Novel Benzimidazole ⬇️

Dissociation of minor groove binders from DNA: insights from metadynamics simulations

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

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

Effect of the F610A mutation on substrate extrusion in the AcrB transporter: explanation and rationale by molecular dynamics simulations

Folding and self-assembly of the TatA translocation pore based on a charge zipper mechanism

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

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

Heterochirality and Halogenation Control Phe-Phe Hierarchical Assembly

Holo-like and Druggable Protein Conformations from Enhanced Sampling of Binding Pocket Volume and Shape

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

Insights into the homo-oligomerization properties of N-terminal coiled-coil domain of Ebola virus VP35 protein.

Magnetic coupling between copper(II) ions mediated by hydrogen-bonded (neutral) water molecules.

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

Molecular Dynamics Computer Simulations of Multidrug RND Efflux Pumps

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

Molecular Interactions of Cephalosporins with the Deep Binding Pocket of the RND Transporter AcrB

Molecular Modeling of Multidrug Properties of Resistance Nodulation Division (RND) Transporters.

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

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

Molecular mechanism of viral resistance to a potent non-nucleoside inhibitor unveiled by molecular simulations

Molecular recognition of DNA by ligands: roughness and complexity of the free energy profile

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

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

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

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

Recognition of imipenem and meropenem by the RND-transporter MexB studied by computer simulations

Relevance of Ebola virus VP35 homo-dimerization on the type I interferon cascade inhibition

Role of water during the extrusion of substrates by the efflux transporter AcrB.

Ru[(bpy)₂(dppz)]²⁺ and Rh[(bpy)₂(chrysi)]³⁺ targeting double strand DNA: the shape of the intercalating ligand tunes the free energy landscape of deintercalation

Some ligands enhance the efflux of other ligands by the Escherichia coli multidrug pump AcrB.

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

Structure–Activity Relationship Study of Hydroxycoumarins and Mushroom Tyrosinase

The Phe-Phe Motif for Peptide Self-Assembly in Nanomedicine

The challenge of intracellular antibiotic accumulation, a function of fluoroquinolone influx versus bacterial efflux

The hydrolysis mechanism of the anticancer ruthenium drugs NAMI-A and ICR investigated by DFT-PCM calculations

Water-chloride and water-bromide hydrogen-bonded networks: influence of the nature of the halide ions on the stability of the supramolecular assemblies.

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