University of Cagliari
Effect of site-directed mutations in multidrug efflux pump AcrB examined by quantitative efflux assays
2016-01-01 Kinana, Alfred D; Vargiu, ATTILIO VITTORIO; Nikaido, Hiroshi
Design of a hydrophobic tripeptide that self-assembles into amphiphilic superstructures forming a hydrogel biomaterial
2016-01-01 Vargiu, ATTILIO VITTORIO; Iglesias, D.; Styan, K. E.; Waddington, L. J.; Easton, C. D.; Marchesan, S.
Editorial: Bad bugs in the XXIst century: Resistance mediated by multi-drug efflux pumps in Gram-negative bacteria
2016-01-01 Vargiu, ATTILIO VITTORIO; Pos, Klaas M.; Poole, Keith; Nikaido, Hiroshi
Computational study of correlated domain motions in the AcrB efflux transporter
2015-01-01 Schulz, R; Vargiu, ATTILIO VITTORIO; Ruggerone, Paolo; Kleinekathöfer, U.
The Phe-Phe motif for peptide self-assembly in nanomedicine
2015-01-01 Marchesan, Silvia; Vargiu, ATTILIO VITTORIO; Styan, Katie E.
Higher and lower supramolecular orders for the design of self-assembled heterochiral tripeptide hydrogel biomaterials
2015-01-01 Marchesan, S.; Styan, K. E.; Easton, C. D.; Waddington, L.; Vargiu, ATTILIO VITTORIO
AcrB drug-binding pocket substitution confers clinically relevant resistance and altered substrate specificity
2015-01-01 Jessica M. A., Blair; Vassiliy N., Bavro; Vito, Ricci; Niraj, Modi; Pierpaolo, Cacciotto; Ulrich, Kleinekathӧfer; Ruggerone, Paolo; Vargiu, ATTILIO VITTORIO; Alison J., Baylay; Helen E., Smith; Yvonne, Brandon; David, Galloway; Laura J. V., Piddock
Structure-Activity Relationship Study of Hydroxycoumarins and Mushroom Tyrosinase
2015-01-01 Asthana, Shailendra; Zucca, Paolo; Vargiu, ATTILIO VITTORIO; Sanjust, Enrico; Ruggerone, Paolo; Rescigno, Antonio
HIV-1 protease dimerization dynamics reveals a transient druggable binding pocket at the interface
2015-01-01 Pietrucci, Fabio; Vargiu, ATTILIO VITTORIO; Kranjc, Agata
A database of force-field parameters, dynamics, and properties of antimicrobial compounds
2015-01-01 Malloci, Giuliano; Vargiu, ATTILIO VITTORIO; Serra, Giovanni; Bosin, Andrea; Ruggerone, Paolo; Ceccarelli, Matteo
Molecular mechanism of MBX2319 inhibition of Escherichia coli AcrB multidrug efflux pump and comparison with other inhibitors
2014-01-01 Vargiu, ATTILIO VITTORIO; Ruggerone, Paolo; Opperman, Tj; Nguyen, St; Nikaido, H.
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
2014-01-01 Duvan, F; Vargiu, ATTILIO VITTORIO; Magistrato, A.
Atomistic-level portrayal of drug-DNA interplay: A history of courtships and meetings revealed by molecular simulations
2014-01-01 Vargiu, ATTILIO VITTORIO; Magistrato, A.
Molecular Mechanism of Viral Resistance to a Potent Non-nucleoside Inhibitor Unveiled by Molecular Simulations
2014-01-01 Asthana, S; Shukla, S; Ruggerone, Paolo; Vargiu, ATTILIO VITTORIO
Molecular dynamics computer simulations of multidrug RND efflux pumps
2013-01-01 Ruggerone, Paolo; Vargiu, ATTILIO VITTORIO; Collu, F; Fischer, N; Kandt, C.
RND efflux pumps: structural information translated into function and inhibition mechanisms
2013-01-01 Ruggerone, Paolo; Murakami, S; Pos, Km; Vargiu, ATTILIO VITTORIO
Folding and self-assembly of the TatA translocation pore based on a charge zipper mechanism
2013-01-01 Torsten, Hw; Gottselig, C; Grage, Sl; Wolf, M; Vargiu, ATTILIO VITTORIO; Klein, M. j.; Vollmer, S; Prock, S; Hartmann, M; Afonin, S; Stockwald, E; Heinzmann, H; Nolandt, Ov; Wenzel, W; Ruggerone, Paolo; Ulrich, As
Different molecular mechanisms of inhibition of bovine viral diarrhea virus and hepatitis C virus RNA-dependent RNA polymerases by a novel benzimidazole
2013-01-01 Asthana, S.; Shukla, S.; Vargiu, ATTILIO VITTORIO; Ceccarelli, Matteo; Ruggerone, Paolo; Paglietti, G.; Marongiu, M. E.; Blois, SYLVAIN SERGE DANIEL; Giliberti, Gabriele; La Colla, P.
Molecular recognition of DNA by ligands: Roughness and complexity of the free energy profile
2013-01-01 Zheng, Wenwei; Vargiu, ATTILIO VITTORIO; Rohrdanz Mary, A; Carloni, P; Clementi, C.
Some ligands enhance the efflux of other ligands by the escherichia coli multidrug pump AcrB
2013-01-01 Kinana, A; Vargiu, ATTILIO VITTORIO; Nikaido, H.
Multidrug Binding Properties of the AcrB Efflux Pump Characterized by Molecular Dynamics Simulations
2013-01-01 Vargiu, ATTILIO VITTORIO; Nikaido, H.
Modeling Assembly of the Tata Pore Forming Complex using an Implicit Membrane Model
2013-01-01 Wolf, M.; Walther, T. H.; Gottselig, C.; Grage, S. L.; Vargiu, ATTILIO VITTORIO; Klein, M. J.; Vollmer, S.; Prock, S.; Hartmann, M.; Afonin, S.; Stockwald, E.; Heinzmann, H.; Wenzel, W.; Ruggerone, Paolo; Ulrich, A. S.
A Novel Dendrimeric Peptide with Antimicrobial Properties: Structure-Function Analysis of SB056
2012-01-01 Scorciapino, MARIANO ANDREA; Pirri, G; Vargiu, ATTILIO VITTORIO; Ruggerone, Paolo; Giuliani, A; Casu, Mariano; Buerck, J; Wadhwani, P; Ulrich, As; Rinaldi, Andrea
A novel dendrimeric peptide with antimicrobial properties: structure-function analysis of SB056
2012-01-01 Scorciapino, MARIANO ANDREA; Pirri, G; Vargiu, ATTILIO VITTORIO; Ruggerone, Paolo; Giuliani, A; Casu, Mariano; Buerck, J; Wadhwana, P; Ulrich, As; Rinaldi, Andrea
Multidrug binding properties of the AcrB efflux pump characterized by molecular dynamics simulations
2012-01-01 Vargiu, ATTILIO VITTORIO; Nikaido, Hiroshi
A kinetic Monte Carlo approach to investigate antibiotic translocation through bacterial porins
2012-01-01 Ceccarelli, Matteo; Vargiu, ATTILIO VITTORIO; Ruggerone, Paolo
Detecting DNA mismatches with metallo-insertors: A molecular simulation study
2012-01-01 Vargiu, ATTILIO VITTORIO; Magistrato, Alessandra
Mechanism of Inhibition By, and of Drug Resistance to, a Benzimidazole Inhibitor of the RNA-Dependent RNA Polymerase of Bovine Viral Diarrhoea Virus
2012-01-01 Pandey, Ss; Asthana, S; Lacola, P; Vargiu, ATTILIO VITTORIO; Ruggerone, Paolo
Effects of Point Mutations on the Activity of AcrB
2012-01-01 Ruggerone, Paolo; Vargiu, ATTILIO VITTORIO; Collu, F.
Recognition of imipenem and meropenem by the RND-transporter MexB studied by computer simulations
2012-01-01 Collu, F.; Vargiu, ATTILIO VITTORIO; Dreier, J.; Cascella, M.; Ruggerone, Paolo
Mechanism of inhibition by, and drug resistance to, a benzimidazole inhibitor of the Rna-dependent-Rna-polymerase of Bovine Viral Diarrhoea virus
2011-01-01 Asthana, S; Shukla, S; Giliberti, Gabriele; Vargiu, ATTILIO VITTORIO; Marongiu, Me; Ruggerone, Paolo; La Colla, P.
Structure-function investigation of a novel dendrimeric and lipidated antimicrobial peptide
2011-01-01 Scorciapino, MARIANO ANDREA; Buerck, J; Casu, Mariano; Giuliani, A; Pirri, G; Ulrich, As; Vargiu, ATTILIO VITTORIO; Rinaldi, Andrea
Point Mutation I261M Affects the Dynamics of BVDV and its Interaction with Benzimidazole Antiviral 227G
2011-01-01 Asthana, S; Shukla, S; Ruggerone, Paolo; Ceccarelli, Matteo; Giliberti, Gabriele; La Colla, P; Vargiu, ATTILIO VITTORIO
Erratum: Role of water during the extrusion of substrates by the efflux transporter AcrB (Journal of Physical Chemistry B (2011) 115 (8278-8287) DOI: 10.1021/jp200996x)
2011-01-01 Schulz, Robert; Vargiu, ATTILIO VITTORIO; Ruggerone, Paolo; Kleinekathoefer, Ulrich
Effects of the F610A mutation on substrate extrusion in the AcrB transporter: explanation and rationale by molecular dynamics simulations
2011-01-01 Vargiu, ATTILIO VITTORIO; Collu, F; Schulz, R; POS K., M; Zacharias, M; Kleinekathoefer, U; Ruggerone, Paolo
Simulating bacterial efflux: how molecular features affect functional rotation
2011-01-01 Vargiu, ATTILIO VITTORIO; Schulz, R; Collu, F; Kleinekathofer, U; Ruggerone, Paolo
Meropenem vs. Imipenem interacting with MexB: structural and dynamical determinants of the efflux action on two substrates
2011-01-01 Collu, F; Vargiu, ATTILIO VITTORIO; Cascella, M; Ruggerone, Paolo
Molecular motions in drug design: the coming age of the metadynamics method
2011-01-01 Biarnes, Xevi; Bongarzone, Salvatore; Vargiu, ATTILIO VITTORIO; Carloni, Paolo; Ruggerone, Paolo
Folding and Self-Assembly of the Pore-Forming Unit Tat-A of the Bacterial Twin-Arginine Translocase
2011-01-01 Grage, Sl; Walther, Th; Wolf, M; Vargiu, ATTILIO VITTORIO; Klein, Mj; Ruggerone, Paolo; Wenzel, W; Ulrich, As
Role of water during the extrusion of substrates by the efflux transporter AcrB
2011-01-01 Schulz, R; Vargiu, ATTILIO VITTORIO; Ruggerone, Paolo; Kleinekathoefer, U.
Functional Rotation of the Transporter AcrB: The Essentials of Peristaltic Motion and Subsequent Substrate Extrusion
2010-01-01 Schulz, R; Vargiu, ATTILIO VITTORIO; Collu, F; Kleinekathöfer, U; Ruggerone, Paolo
Functional rotation of the transporter AcrB: Insights into drug extrusion from simulations
2010-01-01 Schulz, R; Vargiu, ATTILIO VITTORIO; Collu, F; Kleinekathoefer, U; Ruggerone, Paolo
Functional Rotation of the Transporter AcrB: Insights into Drug Extrusion from Simulations
2010-01-01 Vargiu, ATTILIO VITTORIO; Schulz, R; Collu, F; Kleinekathoefer, U; Ruggerone, Paolo
Molecular simulations of drugs targeting the DNA: Insight into Mechanism, Thermodynamics and Kinetics of Molecular Recognition
2009-01-01 Vargiu, ATTILIO VITTORIO; Robertazzi, A; Ruggerone, Paolo
Simulations of Copper-1,10-Phenanthroline Complexes Binding the DNA
2009-01-01 Robertazzi, A; Vargiu, ATTILIO VITTORIO; Ruggerone, Paolo; Magistrato, A; de Hoog, P; Arloni, P; Reedijk, J.
Simulating Efflux Pumps: The Extrusion Mechanism of Substrates
2009-01-01 Schulz, R; Vargiu, ATTILIO VITTORIO; Collu, F; Ceccarelli, Matteo; Kleinekathöfer, U; Ruggerone, Paolo
Water-Chloride and Water-Bromide Hydrogen-Bonded Networks: Influence of the Nature of the Halide Ions on the Stability of the Supramolecular Assemblies
2009-01-01 Dey, Biswajit; Choudhury Somnath, Ray; Gamez, Patrick; Vargiu, ATTILIO VITTORIO; Robertazzi, Arturo; Chen Chih, Yuan; Lee Hon, Man; Jana Atish, Dipankar; Mukhopadhyay, Subrata
Magnetic Coupling between Copper(II) Ions Mediated by Hydrogen-Bonded (Neutral) Water Molecules
2009-01-01 Tang, Jinkui; Costa Jose, Sanchez; Golobic, Amalija; Kozlevcar, Bojan; Robertazzi, Arturo; Vargiu, ATTILIO VITTORIO; Gamez, Patrick; Reedijk, Jan
Copper-1,10-Phenanthroline Complexes Binding to DNA: Structural Predictions from Molecular Simulations
2009-01-01 Robertazzi, A; Vargiu, ATTILIO VITTORIO; Magistrato, A; Ruggerone, Paolo; Carloni, P; DE HOOG, P; Reedijk, J.
Molecular Recognition Routes Of DNA By Anticancer Ligands: Mechanisms and Free Energies Explored Via Molecular Dynamics Simulations
2009-01-01 Vargiu, ATTILIO VITTORIO; Magistrato, A; Carloni, P; Ruggerone, Paolo
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