Search filters

List of works by Attilio V Vargiu

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

scientific article

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

scientific article published on 9 March 2018

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

scientific article published on 21 February 2012

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

scientific article

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

scientific article

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

scientific article published on 19 January 2016

Anthramycin-DNA binding explored by molecular simulations.

scientific article published on December 2006

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

scientific article published on 05 August 2014

Binding and Transport of Carboxylated Drugs by the Multidrug Transporter AcrB

scientific article published on 25 December 2019

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

scientific article published on 02 June 2020

Computational modelling of efflux pumps and their inhibitors.

scientific article published on February 2017

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

scientific article published on 5 January 2015

Computer simulations of the activity of RND efflux pumps

scientific article

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

scientific article published in August 2009

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

scientific article published on 13 November 2019

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

scientific article published on 23 June 2020

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

scientific article published on 21 March 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 ⬇️

scientific article published on May 15, 2013

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

scientific article

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

scientific article published on 31 May 2016

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

scientific article published on 24 October 2016

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

scientific article

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

scientific article

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

scientific article (publication date: June 2010)

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

scientific article

Heterochirality and Halogenation Control Phe-Phe Hierarchical Assembly

scientific article published on 11 November 2020

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

scientific article published on 28 March 2019

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

scientific article published on 26 October 2018

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

scientific article published on 7 February 2018

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

scientific article published in June 2009

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

scientific article

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

scientific article published on 29 January 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.

scientific article published in January 2018

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

scientific article published on 14 August 2017

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

scientific article published on 14 March 2016

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

scientific article

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

scientific article published on October 2013

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

scientific article

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

scientific article published on 10 January 2022

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

scientific article published on January 2013

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

scientific article published on 12 November 2012

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

scientific article published on 01 January 2019

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

scientific article

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

scientific article published on 23 July 2014

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

scientific article

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

scientific article published on 25 November 2021

Structure–Activity Relationship Study of Hydroxycoumarins and Mushroom Tyrosinase

scientific article published on 11 August 2015

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

scientific article

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

scientific article

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

scientific article published in July 2009

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

scientific article

Paulina is supported by:

About Paulina

Help