Publications
UNICA IRIS Institutional Research Information System
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.
| Titolo | Data di pubblicazione | Autore(i) | Rivista | Editore |
|---|---|---|---|---|
| Predictive Rules of Efflux Inhibition and Avoidance in Pseudomonas aeruginosa | 2021 | Mehla, 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 AcrB | 2020 | Tam, HK; Malviya, VN; Foong, WE; Herrmann, A; Malloci, G; Ruggerone, P; Vargiu, AV; Pos, KM | JOURNAL OF MOLECULAR BIOLOGY | |
| Time-Dependent Density Functional Theory Investigation on the Electronic and Optical Properties of Poly-C,Si,Ge-acenes | 2020 | Mocci, P.; Malloci, G.; Bosin, A.; Cappellini, G. | ACS OMEGA | |
| Molecular interactions of carbapenem antibiotics with the multidrug efflux transporter acrb of escherichia coli | 2020 | Atzori, 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 4 | 2020 | Basciu, 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 AcrB | 2020 | Fais, Chiara; Malloci, Giuliano; Ruggerone, Paolo; Vargiu, Attilio Vittorio | NATURE COMMUNICATIONS | |
| Chlorpromazine and amitriptyline are substrates and inhibitors of the acrb multidrug efflux pump | 2020 | Grimsey, 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 efflux | 2020 | Vergalli, 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 AcrB | 2019 | Atzori, Alessio; Malviya, Viveka N.; Malloci, Giuliano; Dreier, Jürg; Pos, Klaas M.; Vargiu, Atti...lio V.; Ruggerone, Paolo | BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES | |
| Complexes formed by the siderophore-based monosulfactam antibiotic BAL30072 and their interaction with the outer membrane receptor PiuA of P. aeruginosa | 2019 | Scorciapino, Mariano Andrea; Malloci, Giuliano; Serra, Ilaria; Milenkovic, Stefan; Moynié, Lucile...; Naismith, James H.; Desarbre, Eric; Page, Malcolm G. P.; Ceccarelli, Matteo | BIOMETALS | |
| Holo-like and Druggable Protein Conformations from Enhanced Sampling of Binding Pocket Volume and Shape | 2019 | Basciu, 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 model | 2019 | Moynié, Lucile; Milenkovic, Stefan; Mislin, Gaëtan L. A.; Gasser, Véronique; Malloci, Giuliano; B...aco, 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 AcrB | 2019 | Atzori, Alessio; Malloci, Giuliano; Dahyabhai Prajapati, Jigneshkumar; Basciu, Andrea; Bosin, And...rea; Kleinekathöfer, Ulrich; Dreier, Jürg; Vargiu, Attilio V.; Ruggerone, Paolo | JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL | |
| Coding for physics | 2018 | Zurru, A.; Intina, S.; Malloci, G.; Fanti, V.; Carbonaro, C. M. | ||
| Molecular Modeling of Multidrug Properties of Resistance Nodulation Division (RND) Transporters | 2018 | Cacciotto, Pierpaolo; Ramaswamy, Venkata K; Malloci, Giuliano; Ruggerone, Paolo; Vargiu, Attilio V. | Humana Press | |
| Computer simulations of the activity of RND efflux pumps | 2018 | Vargiu, Attilio Vittorio; Ramaswamy, Venkata Krishnan; Malloci, Giuliano; Malvacio, Ivana; Atzori..., Alessio; Ruggerone, Paolo | RESEARCH IN MICROBIOLOGY | |
| Molecular Determinants of the Promiscuity of MexB and MexY Multidrug Transporters of Pseudomonas aeruginosa | 2018 | Ramaswamy, Venkata K.; Vargiu, Attilio V.; Malloci, Giuliano; Dreier, Jürg; Ruggerone, Paolo | FRONTIERS IN MICROBIOLOGY | |
| A New Critical Conformational Determinant of Multidrug Efflux by an MFS Transporter | 2018 | Zomot, Elia; Yardeni, Eliane Hadas; Vargiu, Attilio Vittorio; Tam, Heng-Keat; Malloci, Giuliano; ...Ramaswamy, Venkata Krishnan; Perach, Michal; Ruggerone, Paolo; Pos, Klaas Martinus; Bibi, Eitan | JOURNAL OF MOLECULAR BIOLOGY | |
| Water-mediated interactions enable smooth substrate transport in a bacterial efflux pump | 2018 | Vargiu, Attilio Vittorio; Ramaswamy, Venkata Krishnan; Malvacio, Ivana; Malloci, Giuliano; Kleine...kathöfer, Ulrich; Ruggerone, Paolo | BIOCHIMICA ET BIOPHYSICA ACTA-GENERAL SUBJECTS | |
| Tuning optical properties of dibenzochrysenes by functionalization: A many-body perturbation theory study | 2017 | Dardenne, Nicolas; Cardia, Roberto; Li, Jing; Malloci, Giuliano; Cappellini, Giancarlo; Blase, Xa...vier; Charlier, Jean-christophe; Rignanese, Gian-marco | JOURNAL OF PHYSICAL CHEMISTRY. C | |
| Computational modelling of efflux pumps and their inhibitors | 2017 | Ramaswamy, Venkata Krishnan; Cacciotto, Pierpaolo; Malloci, Giuliano; Vargiu, Attilio V.; Ruggero...ne, Paolo | ESSAYS IN BIOCHEMISTRY | |
| Filtering with the electric field: a story on protein channels electrostatics | 2017 | Acosta-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 receptors | 2017 | Scorciapino, 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 bacteria | 2017 | Scorciapino, MARIANO ANDREA; ACOSTA GUTIERREZ, Silvia; Benkerrou, Dehbia; D'Agostino, Tommaso; Ma...lloci, Giuliano; Samanta, Susruta; Bodrenko, Igor; Ceccarelli, Matteo | JOURNAL OF PHYSICS. CONDENSED MATTER | |
| Molecular Rationale behind the Differential Substrate Specificity of Bacterial RND Multi-Drug Transporters | 2017 | Ramaswamy, Venkata Krishnan; Vargiu, Attilio V.; Malloci, Giuliano; Dreier, Jürg; Ruggerone, Paolo | SCIENTIFIC REPORTS | |
| Bacterial outer membrane porins as electrostatic nanosieves: exploring transport rules of small polar molecules | 2017 | Bajaj, Harsha; ACOSTA GUTIERREZ, Silvia; Bodrenko, Igor; Malloci, Giuliano; Scorciapino, MARIANO ...ANDREA; Winterhalter, Mathias; Ceccarelli, Matteo | ACS NANO | |
| Electronic and optical properties of functionalized polyaromatic hydrocarbons: a computational investigation on perfluorinated circumacenes | 2016 | Cappellini, Giancarlo; Cardia, Roberto; Malloci, Giuliano; Bosin, Andrea; Serra, Giovanni | SPIE - The International Society for Optical Engineering | |
| Extracting conformational ensembles of small molecules from molecular dynamics simulations: ampicillin as a test case | 2016 | Malloci, G; Serra, G; Bosin, A; Vargiu, AV | COMPUTATION | |
| Exploiting the porin pathway for polar compound delivery into Gram-negative bacteria | 2016 | Scorciapino, Mariano Andrea; D'Agostino, Tommaso; Acosta Gutierrez, Silvia; Malloci, Giuliano; Bo...drenko, Igor; Ceccarelli, Matteo | FUTURE MEDICINAL CHEMISTRY | |
| Multidrug efflux pumps and their inhibitors characterized by computational modeling | 2016 | Ramaswamy, VENKATA KRISHNAN; Cacciotto, Pierpaolo; Malloci, Giuliano; Ruggerone, Paolo; Vargiu, A...TTILIO VITTORIO | Springer | |
| Computational investigation of the effects of perfluorination on the charge-transport properties of polyaromatic hydrocarbons | 2016 | Cardia R; Malloci G; Bosin A; Serra G; Cappellini G | CHEMICAL PHYSICS | |
| Electronic and optical properties of hexathiapentacene in the gas and crystal phases | 2016 | Cardia, R; Malloci, G; Rignanese, GM; Blase, X; Molteni, E; Cappellini, G | PHYSICAL REVIEW. B | |
| Computational investigation on the electronic, optical and transport properties of hexathiapentacene in the molecular and solid phases | 2015 | Cappellini G; Cardia R; Malloci G | ||
| Effects of substitution and functionalization on the electronic, optical, and transport properties of polycyclic aromatic hydrocarbons | 2015 | Cardia R; Malloci G; Cappellini G | ||
| Computational investigation on the effect of halogen substitution on the electronic, optical, and transport properties of guanine | 2015 | Cappellini, Giancarlo; Cardia, Roberto; Malloci, Giuliano | ||
| Antimicrobial compounds database | 2015 | Malloci, Giuliano | Dipartimento di Fisica - UniCA | |
| OACagliari VAMDC QChITool Software | 2015 | Saba, Andrea; Mulas, Giacomo; Malloci, Giuliano | Osservatorio Astronomico di Cagliari - INAF | |
| A database of force-field parameters, dynamics, and properties of antimicrobial compounds | 2015 | Malloci, Giuliano; Vargiu, ATTILIO VITTORIO; Serra, Giovanni; Bosin, Andrea; Ruggerone, Paolo; Ce...ccarelli, Matteo | MOLECULES | |
| Electronic and Optical properties of Hexathiapentacene within TD(DFT) schemes | 2014 | Cardia; R.; Malloci; G.; Cappellini G | ||
| The Role Functionalizations on the Electronic and Optical Properties of Angular and Compact Dibenzochrysene | 2014 | Roberto Cardia; Giuliano Malloci; Alessandro Mattoni; Emiliano Cadelano; Cappellini G | ||
| Interfacial Engineering of P3HT/ZnO Hybrid Solar Cells Using Phthalocyanines: A Joint Theoretical and Experimental Investigation | 2014 | Mattioli 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 A | ADVANCED ENERGY MATERIALS | |
| Atomistic simulations of thiol-terminated modifiers for hybrid photovoltaic interfaces | 2014 | Malloci, 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 Dibenzochrysene | 2014 | Cardia, Roberto; Malloci, Giuliano; Mattoni, A; Cappellini, Giancarlo | JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY | |
| Angular and Compact Dibenzochrysene: the Role of Functionalizations on their Electronic and Optical Properties | 2014 | Cardia R; Cappellini G; Malloci; G; Mattoni A | ||
| Role of molecular thermodynamical processes at functionalized polymer/metaloxide interfaces for photovoltaics | 2013 | Malloci G; Binda M; Petrozza A; Mattoni A | JOURNAL OF PHYSICAL CHEMISTRY. C | |
| Electronic Excitations and Optical Properties of Angular and Compact Dibenzochrysene and their Derivatives | 2013 | R. Cardia; G. Malloci; A. Mattoni; Cappellini G | ||
| Electronic properties and quantum confinement in Bi2S3 ribbon-like nanostructures | 2013 | Calzia V; Malloci G; Bongiovanni G; Mattoni A | JOURNAL OF PHYSICAL CHEMISTRY. C | |
| A (time-dependent) density functional theory study of the optoelectronic properties of bis-triisopropylsilylethynyl-functionalized acenes | 2013 | Malloci G; Cappellini G; Mulas G; Mattoni A | THIN SOLID FILMS | |
| Optoelectronic properties of (ZnO)_60 isomers | 2012 | Caddeo C; Malloci G; De Angelis F; Colombo L; Mattoni A | PHYSICAL CHEMISTRY CHEMICAL PHYSICS | |
| Structural and optoelectronic properties of unsaturated ZnO and ZnS nanoclusters | 2012 | Malloci Giuliano; Chiodo Letizia; Rubio Angel; Mattoni Alessandro | JOURNAL OF PHYSICAL CHEMISTRY. C |
