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IRIS è il sistema di gestione integrata dei dati della ricerca (persone, progetti, pubblicazioni, attività) adottato dall'Università degli Studi di Cagliari dal mese di luglio 2015.

Mostra risultati da 1 a 50 di 82
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TitoloData di pubblicazioneAutore(i)RivistaEditore
Binding and Transport of Carboxylated Drugs by the Multidrug Transporter AcrB2020Tam, HK; Malviya, VN; Foong, WE; Herrmann, A; Malloci, G; Ruggerone, P; Vargiu, AV; Pos, KMJOURNAL OF MOLECULAR BIOLOGY
Molecular interactions of carbapenem antibiotics with the multidrug efflux transporter acrb of escherichia coli2020Atzori, A.; Malloci, G.; Cardamone, F.; Bosin, A.; Vargiu, A. V.; Ruggerone, P.INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
Self-Assembling l-d-l -Tripeptides Dance the Twist2020Cringoli, M. C.; Bellotto, O.; De Zorzi, R.; Vargiu, A. V.; Marchesan, S.SYNLETT
The challenge of intracellular antibiotic accumulation, a function of fluoroquinolone influx versus bacterial efflux2020Vergalli, J.; Atzori, A.; Pajovic, J.; Dumont, E.; Malloci, G.; Masi, M.; Vargiu, A. V.; Winterha...lter, M.; Refregiers, M.; Ruggerone, P.; Pages, J. -M.COMMUNICATIONS BIOLOGY
Chlorpromazine and amitriptyline are substrates and inhibitors of the acrb multidrug efflux pump2020Grimsey, E. M.; Fais, C.; Marshall, R. L.; Ricci, V.; Ciusa, M. L.; Stone, J. W.; Ivens, A.; Mall...oci, G.; Ruggerone, P.; Vargiu, A. V.; Piddock, L. J. V.MBIO
Cryo-EM structure and molecular dynamics analysis of the fluoroquinolone resistant mutant of the acrb transporter from salmonella2020Johnson, R. M.; Fais, C.; Parmar, M.; Cheruvara, H.; Marshall, R. L.; Hesketh, S. J.; Feasey, M. ...C.; Ruggerone, P.; Vargiu, A. V.; Postis, V. L. G.; Muench, S. P.; Bavro, V. N.MICROORGANISMS
Coupling enhanced sampling of the apo-receptor with template-based ligand conformers selection: performance in pose prediction in the D3R Grand Challenge 42020Basciu, A.; Koukos, P. I.; Malloci, G.; Bonvin, A. M. J. J.; Vargiu, A. V.JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
Relevance of Ebola virus VP35 homo-dimerization on the type I interferon cascade inhibition2019Di Palma, Francesco; Daino, Gian Luca; Ramaswamy, Venkata Krishnan; Corona, Angela; Frau, Aldo; F...anunza, Elisa; Vargiu, Attilio V; Tramontano, Enzo; Ruggerone, PaoloANTIVIRAL CHEMISTRY & CHEMOTHERAPY
Identification and characterization of carbapenem binding sites within the RND-transporter AcrB2019Atzori, Alessio; Malviya, Viveka N.; Malloci, Giuliano; Dreier, Jürg; Pos, Klaas M.; Vargiu, Atti...lio V.; Ruggerone, PaoloBIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES
Molecular basis for the different interactions of congeneric substrates with the polyspecific transporter AcrB2019Malvacio, Ivana; Rosa, Buonfiglio; Noemi, D'Atanasio; Serra, Giovanni; Bosin, Andrea; Francesco P...aolo Di Giorgio, ; Ruggerone, Paolo; Rosella, Ombrato; Vargiu, ATTILIO VITTORIOBIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES
Molecular Interactions of Cephalosporins with the Deep Binding Pocket of the RND Transporter AcrB2019Atzori, Alessio; Malloci, Giuliano; Dahyabhai Prajapati, Jigneshkumar; Basciu, Andrea; Bosin, And...rea; Kleinekathöfer, Ulrich; Dreier, Jürg; Vargiu, Attilio V.; Ruggerone, PaoloJOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL
Holo-like and Druggable Protein Conformations from Enhanced Sampling of Binding Pocket Volume and Shape2019Basciu, A.; Malloci, G.; Pietrucci, F.; Bonvin, A. M. J. J.; Vargiu, A. V.JOURNAL OF CHEMICAL INFORMATION AND MODELING
Molecular Determinants of the Promiscuity of MexB and MexY Multidrug Transporters of Pseudomonas aeruginosa2018Ramaswamy, Venkata K.; Vargiu, Attilio V.; Malloci, Giuliano; Dreier, Jürg; Ruggerone, PaoloFRONTIERS IN MICROBIOLOGY
Computer simulations of the activity of RND efflux pumps2018Vargiu, Attilio Vittorio; Ramaswamy, Venkata Krishnan; Malloci, Giuliano; Malvacio, Ivana; Atzori..., Alessio; Ruggerone, PaoloRESEARCH IN MICROBIOLOGY
A New Critical Conformational Determinant of Multidrug Efflux by an MFS Transporter2018Zomot, Elia; Yardeni, Eliane Hadas; Vargiu, Attilio Vittorio; Tam, Heng-Keat; Malloci, Giuliano; ...Ramaswamy, Venkata Krishnan; Perach, Michal; Ruggerone, Paolo; Pos, Klaas Martinus; Bibi, EitanJOURNAL OF MOLECULAR BIOLOGY
Molecular Modeling of Multidrug Properties of Resistance Nodulation Division (RND) Transporters2018Cacciotto, Pierpaolo; Ramaswamy, Venkata K; Malloci, Giuliano; Ruggerone, Paolo; Vargiu, Attilio V.Humana Press
Water-mediated interactions enable smooth substrate transport in a bacterial efflux pump2018Vargiu, Attilio Vittorio; Ramaswamy, Venkata Krishnan; Malvacio, Ivana; Malloci, Giuliano; Kleine...kathöfer, Ulrich; Ruggerone, PaoloBIOCHIMICA ET BIOPHYSICA ACTA-GENERAL SUBJECTS
Insights into the homo-oligomerization properties of N-terminal coiled-coil domain of Ebola virus VP35 protein2018Ramaswamy, VENKATA KRISHNAN; DI PALMA, Francesco; Vargiu, Attilio V.; Corona, Angela; Piano, Dari...o; Ruggerone, Paolo; Zinzula, Luca; Tramontano, EnzoVIRUS RESEARCH
Insights into Ebola VP35 oligomerization from molecular simulations2018DI PALMA, Francesco; Ramaswamy, VENKATA KRISHNAN; Daino, Gianluca; Frau, Aldo; Corona, Angela; Zi...nzula, Luca; Tramontano, Enzo; Ruggerone, Paolo; Vargiu, ATTILIO VITTORIOABSTRACTS OF PAPERS - AMERICAN CHEMICAL SOCIETYAMER CHEMICAL SOC
Molecular Rationale behind the Differential Substrate Specificity of Bacterial RND Multi-Drug Transporters2017Ramaswamy, Venkata Krishnan; Vargiu, Attilio V.; Malloci, Giuliano; Dreier, Jürg; Ruggerone, PaoloSCIENTIFIC REPORTS
Computational modelling of efflux pumps and their inhibitors2017Ramaswamy, Venkata Krishnan; Cacciotto, Pierpaolo; Malloci, Giuliano; Vargiu, Attilio V.;, PaoloESSAYS IN BIOCHEMISTRY
Molecular basis for inhibition of AcrB multidrug efflux pump by novel and powerful pyranopyridine derivatives2016Sjuts, Hanno; Vargiu, Attilio V; Kwasny, Steven M.; Nguyen, Son T.; Kim, Hong-Suk; Ding, Xiaoyuan...; Ornik, Alina R.; Ruggerone, Paolo; Bowlin, Terry L.; Nikaido, Hiroshi; Pos, Klaas M.; Opperman, Timothy J.PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
Editorial: Bad bugs in the XXIst century: Resistance mediated by multi-drug efflux pumps in Gram-negative bacteria2016Vargiu, Attilio V.; Pos, Klaas M.; Poole, Keith; Nikaido, HiroshiFRONTIERS IN MICROBIOLOGY
Design of a hydrophobic tripeptide that self-assembles into amphiphilic superstructures forming a hydrogel biomaterial2016Vargiu, A.V.; Iglesias, D.; Styan, K.E.; Waddington, L.J.; Easton, C.D.; Marchesan, SCHEMICAL COMMUNICATIONS
Aminoacyl β-naphthylamides as substrates and modulators of AcrB multidrug efflux pump2016Kinana, Alfred D.; Vargiu, ATTILIO VITTORIO; May, Thithiwat; Nikaido, HiroshiPROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
Multidrug efflux pumps and their inhibitors characterized by computational modeling2016Ramaswamy, VENKATA KRISHNAN; Cacciotto, Pierpaolo; Malloci, Giuliano; Ruggerone, Paolo; Vargiu, A...TTILIO VITTORIOSpringer
Extracting conformational ensembles of small molecules from molecular dynamics simulations: ampicillin as a test case2016Malloci, G; Serra, G; Bosin, A; Vargiu, AVCOMPUTATION
Effect of site-directed mutations in multidrug efflux pump AcrB examined by quantitative efflux assays2016Kinana, Alfred D; Vargiu, Attilio V; Nikaido, HiroshiBIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS
A database of force-field parameters, dynamics, and properties of antimicrobial compounds2015Malloci, Giuliano; Vargiu, ATTILIO VITTORIO; Serra, Giovanni; Bosin, Andrea; Ruggerone, Paolo; Ce...ccarelli, MatteoMOLECULES
Structure-Activity Relationship Study of Hydroxycoumarins and Mushroom Tyrosinase2015Asthana, Shailendra; Zucca, Paolo; Vargiu, ATTILIO VITTORIO; Sanjust, Enrico; Ruggerone, Paolo; R...escigno, AntonioJOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY
Computational study of correlated domain motions in the AcrB efflux transporter2015Schulz R; Vargiu AV; Ruggerone P; Kleinekathöfer UBIOMED RESEARCH INTERNATIONAL
AcrB drug-binding pocket substitution confers clinically relevant resistance and altered substrate specificity2015Blair, Jessica M. A.; Bavro, Vassiliy N.; Vito, Ricci; Niraj, Modi; Pierpaolo, Cacciotto; Ulrich,... Kleinekathӧfer; Ruggerone, Paolo; Vargiu, ATTILIO VITTORIO; Baylay, Alison J.; Smith, Helen E.; Yvonne, Brandon; David, Galloway; Piddock, Laura J. V.PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
Higher and lower supramolecular orders for the design of self-assembled heterochiral tripeptide hydrogel biomaterials2015Marchesan, S.; Styan, K. E.; Easton, C. D.; Waddington, L.; Vargiu, ATTILIO VITTORIOJOURNAL OF MATERIALS CHEMISTRY. B
HIV-1 protease dimerization dynamics reveals a transient druggable binding pocket at the interface2015Pietrucci, Fabio; Vargiu, ATTILIO VITTORIO; Kranjc, AgataSCIENTIFIC REPORTS
The Phe-Phe motif for peptide self-assembly in nanomedicine2015Marchesan, Silvia; Vargiu, ATTILIO VITTORIO; Styan, Katie E.MOLECULES
Molecular mechanism of MBX2319 inhibition of Escherichia coli AcrB multidrug efflux pump and comparison with other inhibitors2014Vargiu, AV; Ruggerone, P; Opperman, TJ; Nguyen, ST; Nikaido, HANTIMICROBIAL AGENTS AND CHEMOTHERAPY
Atomistic-level portrayal of drug-DNA interplay: A history of courtships and meetings revealed by molecular simulations2014Vargiu, AV; Magistrato, ACHEMMEDCHEM
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 deintercalation2014Duvan, F; Vargiu, AV; Magistrato, AINORGANIC CHEMISTRY
Molecular Mechanism of Viral Resistance to a Potent Non-nucleoside Inhibitor Unveiled by Molecular Simulations2014Asthana S; Shukla S; Ruggerone P; Vargiu A VBIOCHEMISTRY
Different molecular mechanisms of inhibition of bovine viral diarrhea virus and hepatitis C virus RNA-dependent RNA polymerases by a novel benzimidazole2013Asthana, S.; Shukla, S.; Vargiu, ATTILIO VITTORIO; Ceccarelli, Matteo; Ruggerone, Paolo; Pagliett...i, G.; Marongiu, M. E.; Blois, SYLVAIN SERGE DANIEL; Giliberti, Gabriele; La Colla, P.BIOCHEMISTRY
Molecular dynamics computer simulations of multidrug RND efflux pumps2013Ruggerone, Paolo; Vargiu, ATTILIO VITTORIO; Collu, F; Fischer, N; Kandt, C.COMPUTATIONAL AND STRUCTURAL BIOTECHNOLOGY JOURNAL
Multidrug Binding Properties of the AcrB Efflux Pump Characterized by Molecular Dynamics Simulations2013Vargiu A; Nikaido HBIOPHYSICAL JOURNAL
RND efflux pumps: structural information translated into function and inhibition mechanisms2013Ruggerone, Paolo; Murakami, S; Pos, Km; Vargiu, ATTILIO VITTORIOCURRENT TOPICS IN MEDICINAL CHEMISTRY
Some ligands enhance the efflux of other ligands by the escherichia coli multidrug pump AcrB2013Kinana, A; Vargiu, ATTILIO VITTORIO; Nikaido, H.BIOCHEMISTRY
Molecular recognition of DNA by ligands: Roughness and complexity of the free energy profile2013Zheng Wenwei; Vargiu A; Rohrdanz Mary A; Carloni P; Clementi CTHE JOURNAL OF CHEMICAL PHYSICS
Modeling Assembly of the Tata Pore Forming Complex using an Implicit Membrane Model2013Wolf M.; Walther T.H.; Gottselig C.; Grage S.L.; Vargiu A.V.; Klein M.J.; Vollmer S.; Prock S.; H...artmann M.; Afonin S.; Stockwald E.; Heinzmann H.; Wenzel W.; Ruggerone P; Ulrich A.S.BIOPHYSICAL JOURNAL
Folding and self-assembly of the TatA translocation pore based on a charge zipper mechanism2013Torsten, 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, AsCELL
Multidrug binding properties of the AcrB efflux pump characterized by molecular dynamics simulations2012Vargiu, ATTILIO VITTORIO; Nikaido, HiroshiPROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
Effects of Point Mutations on the Activity of AcrB2012Ruggerone P; Vargiu AV; Collu FBIOPHYSICAL JOURNALCELL PRESS
A kinetic Monte Carlo approach to investigate antibiotic translocation through bacterial porins2012Ceccarelli, Matteo; Vargiu, ATTILIO VITTORIO; Ruggerone, PaoloJOURNAL OF PHYSICS. CONDENSED MATTER
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