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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.

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TitoloData di pubblicazioneAutore(i)RivistaEditore
Predictive Rules of Efflux Inhibition and Avoidance in Pseudomonas aeruginosa2021Mehla, Jitender; Malloci, Giuliano; Mansbach, Rachael; López, Cesar A.; Tsivkovski, Ruslan; Hayne...s, Keith; Leus, Inga V.; Grindstaff, Sally B.; Cascella, Robert H.; D’Cunha, Napoleon; Herndon, Liam; Hengartner, Nicolas W.; Margiotta, Enrico; Atzori, Alessio; Vargiu, Attilio V.; Manrique, Pedro D.; Walker, John K.; Lomovskaya, Olga; Ruggerone, Paolo; Gnanakaran, S.; Rybenkov, Valentin V.; Zgurskaya, Helen I.MBIO
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
Time-Dependent Density Functional Theory Investigation on the Electronic and Optical Properties of Poly-C,Si,Ge-acenes2020Mocci, P.; Malloci, G.; Bosin, A.; Cappellini, G.ACS OMEGA
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
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
Perturbed structural dynamics underlie inhibition and altered efflux of the multidrug resistance pump AcrB2020Fais, Chiara; Malloci, Giuliano; Ruggerone, Paolo; Vargiu, Attilio VittorioNATURE COMMUNICATIONS
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
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
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
Complexes formed by the siderophore-based monosulfactam antibiotic BAL30072 and their interaction with the outer membrane receptor PiuA of P. aeruginosa2019Scorciapino, Mariano Andrea; Malloci, Giuliano; Serra, Ilaria; Milenkovic, Stefan; Moynié, Lucile...; Naismith, James H.; Desarbre, Eric; Page, Malcolm G. P.; Ceccarelli, MatteoBIOMETALS
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
The complex of ferric-enterobactin with its transporter from Pseudomonas aeruginosa suggests a two-site model2019Moynié, Lucile; Milenkovic, Stefan; Mislin, Gaëtan L. A.; Gasser, Véronique; Malloci, Giuliano;, Etienne; Mccaughan, Rory P.; Page, Malcolm G. P.; Schalk, Isabelle J.; Ceccarelli, Matteo; Naismith, James H.NATURE COMMUNICATIONS
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
Coding for physics2018Zurru, A.; Intina, S.; Malloci, G.; Fanti, V.; Carbonaro, C. M.
Molecular Modeling of Multidrug Properties of Resistance Nodulation Division (RND) Transporters2018Cacciotto, Pierpaolo; Ramaswamy, Venkata K; Malloci, Giuliano; Ruggerone, Paolo; Vargiu, Attilio V.Humana Press
Computer simulations of the activity of RND efflux pumps2018Vargiu, Attilio Vittorio; Ramaswamy, Venkata Krishnan; Malloci, Giuliano; Malvacio, Ivana; Atzori..., Alessio; Ruggerone, PaoloRESEARCH IN MICROBIOLOGY
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
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
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
Tuning optical properties of dibenzochrysenes by functionalization: A many-body perturbation theory study2017Dardenne, Nicolas; Cardia, Roberto; Li, Jing; Malloci, Giuliano; Cappellini, Giancarlo; Blase, Xa...vier; Charlier, Jean-christophe; Rignanese, Gian-marcoJOURNAL OF PHYSICAL CHEMISTRY. C
Computational modelling of efflux pumps and their inhibitors2017Ramaswamy, Venkata Krishnan; Cacciotto, Pierpaolo; Malloci, Giuliano; Vargiu, Attilio V.;, PaoloESSAYS IN BIOCHEMISTRY
Filtering with the electric field: a story on protein channels electrostatics2017Acosta-Gutierrez, S.; Malloci, G.; Bodrenko, I.; Scorciapino, M. A.; Ceccarelli, M.BIOPHYSICAL JOURNAL
Investigation of siderophore-monobactam antibiotic derivatives: their iron(III)-complexes and binding to receptors2017Scorciapino, M. A.; Malloci, G.; Ceccarelli, M.; Moynie, L.; Naismith, J. H.; Desarbre, E.; Page, M.BIOPHYSICAL JOURNAL
Rationalizing the permeation of polar antibiotics into Gram-negative bacteria2017Scorciapino, MARIANO ANDREA; ACOSTA GUTIERREZ, Silvia; Benkerrou, Dehbia; D'Agostino, Tommaso; Ma...lloci, Giuliano; Samanta, Susruta; Bodrenko, Igor; Ceccarelli, MatteoJOURNAL OF PHYSICS. CONDENSED MATTER
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
Bacterial outer membrane porins as electrostatic nanosieves: exploring transport rules of small polar molecules2017Bajaj, Harsha; ACOSTA GUTIERREZ, Silvia; Bodrenko, Igor; Malloci, Giuliano; Scorciapino, MARIANO ...ANDREA; Winterhalter, Mathias; Ceccarelli, MatteoACS NANO
Electronic and optical properties of functionalized polyaromatic hydrocarbons: a computational investigation on perfluorinated circumacenes2016Cappellini, Giancarlo; Cardia, Roberto; Malloci, Giuliano; Bosin, Andrea; Serra, GiovanniSPIE - The International Society for Optical Engineering
Extracting conformational ensembles of small molecules from molecular dynamics simulations: ampicillin as a test case2016Malloci, G; Serra, G; Bosin, A; Vargiu, AVCOMPUTATION
Exploiting the porin pathway for polar compound delivery into Gram-negative bacteria2016Scorciapino, Mariano Andrea; D'Agostino, Tommaso; Acosta Gutierrez, Silvia; Malloci, Giuliano; Bo...drenko, Igor; Ceccarelli, MatteoFUTURE MEDICINAL CHEMISTRY
Multidrug efflux pumps and their inhibitors characterized by computational modeling2016Ramaswamy, VENKATA KRISHNAN; Cacciotto, Pierpaolo; Malloci, Giuliano; Ruggerone, Paolo; Vargiu, A...TTILIO VITTORIOSpringer
Computational investigation of the effects of perfluorination on the charge-transport properties of polyaromatic hydrocarbons2016Cardia R; Malloci G; Bosin A; Serra G; Cappellini GCHEMICAL PHYSICS
Electronic and optical properties of hexathiapentacene in the gas and crystal phases2016Cardia, R; Malloci, G; Rignanese, GM; Blase, X; Molteni, E; Cappellini, GPHYSICAL REVIEW. B
Computational investigation on the electronic, optical and transport properties of hexathiapentacene in the molecular and solid phases2015Cappellini G; Cardia R; Malloci G
Effects of substitution and functionalization on the electronic, optical, and transport properties of polycyclic aromatic hydrocarbons2015Cardia R; Malloci G; Cappellini G
Computational investigation on the effect of halogen substitution on the electronic, optical, and transport properties of guanine2015Cappellini, Giancarlo; Cardia, Roberto; Malloci, Giuliano
Antimicrobial compounds database2015Malloci, GiulianoDipartimento di Fisica - UniCA
OACagliari VAMDC QChITool Software2015Saba, Andrea; Mulas, Giacomo; Malloci, GiulianoOsservatorio Astronomico di Cagliari - INAF
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
Electronic and Optical properties of Hexathiapentacene within TD(DFT) schemes2014Cardia; R.; Malloci; G.; Cappellini G
The Role Functionalizations on the Electronic and Optical Properties of Angular and Compact Dibenzochrysene2014Roberto Cardia; Giuliano Malloci; Alessandro Mattoni; Emiliano Cadelano; Cappellini G
Interfacial Engineering of P3HT/ZnO Hybrid Solar Cells Using Phthalocyanines: A Joint Theoretical and Experimental Investigation2014Mattioli G; Ben Dkhil S; Saba M I; Malloci G; Melis C; Alippi P; Filippone F; Giannozzi P; Thakur... A K; Gaceur M; Margeat O; Diallo A K; Videlot-Ackermann C; Ackermann J; Bonapasta A A; Mattoni AADVANCED ENERGY MATERIALS
Atomistic simulations of thiol-terminated modifiers for hybrid photovoltaic interfaces2014Malloci, G.; Petrozza, A.; Mattoni, A.THIN SOLID FILMS
Effects of TIPS-Functionalization and Perhalogenation on the Electronic, Optical, and Transport Properties of Angular and Compact Dibenzochrysene2014Cardia, Roberto; Malloci, Giuliano; Mattoni, A; Cappellini, GiancarloJOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY
Angular and Compact Dibenzochrysene: the Role of Functionalizations on their Electronic and Optical Properties2014Cardia R; Cappellini G; Malloci; G; Mattoni A
Role of molecular thermodynamical processes at functionalized polymer/metaloxide interfaces for photovoltaics2013Malloci G; Binda M; Petrozza A; Mattoni AJOURNAL OF PHYSICAL CHEMISTRY. C
Electronic Excitations and Optical Properties of Angular and Compact Dibenzochrysene and their Derivatives2013R. Cardia; G. Malloci; A. Mattoni; Cappellini G
Electronic properties and quantum confinement in Bi2S3 ribbon-like nanostructures2013Calzia V; Malloci G; Bongiovanni G; Mattoni AJOURNAL OF PHYSICAL CHEMISTRY. C
A (time-dependent) density functional theory study of the optoelectronic properties of bis-triisopropylsilylethynyl-functionalized acenes2013Malloci G; Cappellini G; Mulas G; Mattoni ATHIN SOLID FILMS
Optoelectronic properties of (ZnO)_60 isomers2012Caddeo C; Malloci G; De Angelis F; Colombo L; Mattoni APHYSICAL CHEMISTRY CHEMICAL PHYSICS
Structural and optoelectronic properties of unsaturated ZnO and ZnS nanoclusters2012Malloci Giuliano; Chiodo Letizia; Rubio Angel; Mattoni AlessandroJOURNAL OF PHYSICAL CHEMISTRY. C
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