about
The Phe-Phe Motif for Peptide Self-Assembly in NanomedicineFunctional rotation of the transporter AcrB: insights into drug extrusion from simulationsDissociation of minor groove binders from DNA: insights from metadynamics simulations.Multidrug binding properties of the AcrB efflux pump characterized by molecular dynamics simulations.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.HIV-1 Protease Dimerization Dynamics Reveals a Transient Druggable Binding Pocket at the Interface.Aminoacyl β-naphthylamides as substrates and modulators of AcrB multidrug efflux pumpMolecular basis for inhibition of AcrB multidrug efflux pump by novel and powerful pyranopyridine derivativesSome ligands enhance the efflux of other ligands by the Escherichia coli multidrug pump AcrB.Molecular Dynamics Computer Simulations of Multidrug RND Efflux PumpsRND efflux pumps: structural information translated into function and inhibition mechanisms.Atomistic-level portrayal of drug-DNA Interplay: a history of courtships and meetings revealed by molecular simulations.Anthramycin-DNA binding explored by molecular simulations.Effect of site-directed mutations in multidrug efflux pump AcrB examined by quantitative efflux assays.Computational modelling of efflux pumps and their inhibitors.Molecular Rationale behind the Differential Substrate Specificity of Bacterial RND Multi-Drug Transporters.Editorial: Bad Bugs in the XXIst Century: Resistance Mediated by Multi-Drug Efflux Pumps in Gram-Negative Bacteria.Computational study of correlated domain motions in the AcrB efflux transporter.Molecular mechanism of viral resistance to a potent non-nucleoside inhibitor unveiled by molecular simulations.Recognition of imipenem and meropenem by the RND-transporter MexB studied by computer simulations.Molecular recognition of DNA by ligands: roughness and complexity of the free energy profile.Copper-1,10-phenanthroline complexes binding to DNA: structural predictions from molecular simulations.Folding and self-assembly of the TatA translocation pore based on a charge zipper mechanism.Water-chloride and water-bromide hydrogen-bonded networks: influence of the nature of the halide ions on the stability of the supramolecular assemblies.Magnetic coupling between copper(II) ions mediated by hydrogen-bonded (neutral) water molecules.A kinetic Monte Carlo approach to investigate antibiotic translocation through bacterial porins.A Database of Force-Field Parameters, Dynamics, and Properties of Antimicrobial Compounds.The hydrolysis mechanism of the anticancer ruthenium drugs NAMI-A and ICR investigated by DFT-PCM calculations.Molecular Modeling of Multidrug Properties of Resistance Nodulation Division (RND) Transporters.Water-mediated interactions enable smooth substrate transport in a bacterial efflux pump.Insights into the homo-oligomerization properties of N-terminal coiled-coil domain of Ebola virus VP35 protein.Computer simulations of the activity of RND efflux pumps.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.A New Critical Conformational Determinant of Multidrug Efflux by an MFS Transporter.Design of a hydrophobic tripeptide that self-assembles into amphiphilic superstructures forming a hydrogel biomaterial.Effect of the F610A mutation on substrate extrusion in the AcrB transporter: explanation and rationale by molecular dynamics simulations.Role of water during the extrusion of substrates by the efflux transporter AcrB.Molecular Determinants of the Promiscuity of MexB and MexY Multidrug Transporters of Pseudomonas aeruginosa.Structure–Activity Relationship Study of Hydroxycoumarins and Mushroom Tyrosinase
P50
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P50
description
hulumtues
@sq
researcher
@en
wetenschapper
@nl
հետազոտող
@hy
name
Attilio V Vargiu
@ast
Attilio V Vargiu
@en
Attilio V Vargiu
@es
Attilio V Vargiu
@nl
type
label
Attilio V Vargiu
@ast
Attilio V Vargiu
@en
Attilio V Vargiu
@es
Attilio V Vargiu
@nl
prefLabel
Attilio V Vargiu
@ast
Attilio V Vargiu
@en
Attilio V Vargiu
@es
Attilio V Vargiu
@nl
P1053
G-2321-2011
P106
P21
P31
P3829
P496
0000-0003-4013-8867