University of Cagliari
Giuliano Malloci
Laser wavelength with a ruler: easy made apparatus
2026-01-01 Malloci, Giuliano; Pegna, Guido
Interference rings by scattered light
2026-01-01 Malloci, G.; Pegna, G.
Substrate Specificity Checkpoints of the Multidrug Efflux Pump MexF from Pseudomonas aeruginosa
2026-01-01 Uddin, Muhammad R.; Gervasoni, Silvia; Malloci, Giuliano; Ruggerone, Paolo; Zgurskaya, Helen I.
Computational studies of target-specific radiopharmaceuticals for theranostics
2026-01-01 Gervasoni, Silvia; Guccione, Camilla; Malloci, Giuliano
Computational approaches for modelling multidrug efflux pumps of the resistance nodulation-cell division superfamily
2025-01-01 Athar, M.; Gervasoni, S.; Malloci, G.; Ruggerone, P.; Vargiu, A. V.
Toward the Prediction of Binding Events in Very Flexible, Allosteric, Multidomain Proteins
2025-01-01 Basciu, Andrea; Athar, Mohd; Kurt, Han; Neville, Christine; Malloci, Giuliano; Muredda, Fabrizio C.; Bosin, Andrea; Ruggerone, Paolo; Bonvin, Alexandre M. J. J.; Vargiu, Attilio V.
Indole phytochemical camalexin as a promising scaffold for AcrB efflux pump inhibitors against Escherichia coli
2025-01-01 Irianti, Marina Ika; Malloci, Giuliano; Ruggerone, Paolo; Lodinsky, Eszter Valéria; Vincken, Jean-Paul; Pos, Klaas Martinus; Araya-Cloutier, Carla
Force Fields, Quantum-Mechanical- and Molecular-Dynamics-Based Descriptors of Radiometal–Chelator Complexes
2024-01-01 Öztürk, Işılay; Gervasoni, Silvia; Guccione, Camilla; Bosin, Andrea; Vargiu, Attilio Vittorio; Ruggerone, Paolo; Malloci, Giuliano
Exploring key features of selectivity in somatostatin receptors through molecular dynamics simulations
2024-01-01 Guccione, C.; Gervasoni, S.; Öztürk, I.; Bosin, A.; Ruggerone, P.; Malloci, G.
Peptide Stereochemistry Effects from pKa-Shift to Gold Nanoparticle Templating in a Supramolecular Hydrogel
2024-01-01 Adorinni, Simone; Gentile, Serena; Bellotto, Ottavia; Kralj, Slavko; Parisi, Evelina; Cringoli, Maria C.; Deganutti, Caterina; Malloci, Giuliano; Piccirilli, Federica; Pengo, Paolo; Vaccari, Lisa; Geremia, Silvano; Vargiu, Attilio V.; De Zorzi, Rita; Marchesan, Silvia
An improved dataset of force fields, electronic and physicochemical descriptors of metabolic substrates
2024-01-01 Macorano, Alessio; Mazzolari, Angelica; Malloci, Giuliano; Pedretti, Alessandro; Vistoli, Giulio; Gervasoni, Silvia
Molecular Evolution of Multivalent OncoFAP Derivatives with Enhanced Tumor Uptake and Prolonged Tumor Retention
2024-01-01 Galbiati, Andrea; Bocci, Matilde; Gervasoni, Silvia; Prodi, Eleonora; Malloci, Giuliano; Neri, Dario; Cazzamalli, Samuele
Impact of corpus callosum integrity on functional interhemispheric connectivity and cognition in healthy subjects
2024-01-01 Porcu, Michele; Cocco, Luigi; Marrosu, Francesco; Cau, Riccardo; Suri, Jasjit S; Qi, Yang; Pineda, Victor; Bosin, Andrea; Malloci, Giuliano; Ruggerone, Paolo; Puig, Josep; Saba, Luca
Predicting permeation of compounds across the outer membrane of P. aeruginosa using molecular descriptors
2024-01-01 Manrique, Pedro D.; Leus, Inga V.; López, César A.; Mehla, Jitender; Malloci, Giuliano; Gervasoni, Silvia; Vargiu, Attilio V.; Kinthada, Rama K.; Herndon, Liam; Hengartner, Nicolas W.; Walker, John K.; Rybenkov, Valentin V.; Ruggerone, Paolo; Zgurskaya, Helen I.; Gnanakaran, S.
Effect of protonation on the UV/VUV photostability of cyano-substituted anthracene and phenanthrene
2023-01-01 Jacovella, U; Giuliani, A; Hansen, Cs; Trevitt, Aj; Nahon, L; Malloci, G; Mulas, G
Molecular determinants of avoidance and inhibition of Pseudomonas aeruginosa MexB efflux pump
2023-01-01 Gervasoni, Silvia; Mehla, Jitender; Bergen, Charles R; Leus, Inga V; Margiotta, Enrico; Malloci, Giuliano; Bosin, Andrea; Vargiu, Attilio V; Lomovskaya, Olga; Rybenkov, Valentin V; Ruggerone, Paolo; Zgurskaya, Helen I
Interaction of Radiopharmaceuticals with Somatostatin Receptor 2 Revealed by Molecular Dynamics Simulations
2023-01-01 Gervasoni, Silvia; Öztürk, Işılay; Guccione, Camilla; Bosin, Andrea; Ruggerone, Paolo; Malloci, Giuliano
Molecular simulations of SSTR2 dynamics and interaction with ligands
2023-01-01 Gervasoni, Silvia; Guccione, Camilla; Fanti, Viviana; Bosin, Andrea; Cappellini, Giancarlo; Golosio, Bruno; Ruggerone, Paolo; Malloci, Giuliano
Tripartite efflux pumps of the RND superfamily: what did we learn from computational studies?
2023-01-01 Athar, Mohd; Gervasoni, Silvia; Catte, Andrea; Basciu, Andrea; Malloci, Giuliano; Ruggerone, Paolo; Vargiu, Attilio Vittorio
Common recognition topology of mex transporters of Pseudomonas aeruginosa revealed by molecular modelling
2022-01-01 Catte, Andrea; K. Ramaswamy, Venkata; Vargiu, Attilio Vittorio; Malloci, Giuliano; Bosin, Andrea; Ruggerone, Paolo
A framework for dissecting affinities of multidrug efflux transporter AcrB to fluoroquinolones
2022-01-01 Vergalli, J.; Chauvet, H.; Oliva, F.; Pajovic, J.; Malloci, G.; Vargiu, A. V.; Refregiers, M.; Ruggerone, P.; Pages, J. -M.
Z-Selective Synthesis of α-Sulfanyl Carbonyl Compounds from Internal Alkynes and Thiols via Photoredox Catalysis
2022-01-01 Luridiana, A.; Frongia, A.; Scorciapino, M. A.; Malloci, G.; Manconi, B.; Serrao, S.; Ricci, P. C.; Secci, F.
Pyridylpiperazine-based allosteric inhibitors of RND-type multidrug efflux pumps
2022-01-01 Ple, C.; Tam, H. -K.; Vieira Da Cruz, A.; Compagne, N.; Jimenez-Castellanos, J. -C.; Muller, R. T.; Pradel, E.; Foong, W. E.; Malloci, G.; Ballee, A.; Kirchner, M. A.; Moshfegh, P.; Herledan, A.; Herrmann, A.; Deprez, B.; Willand, N.; Vargiu, A. V.; Pos, K. M.; Flipo, M.; Hartkoorn, R. C.
Molecular rationale for the impairment of the MexAB-OprM efflux pump by a single mutation in MexA
2022-01-01 Cacciotto, P.; Basciu, A.; Oliva, F.; Malloci, G.; Zacharias, M.; Ruggerone, P.; Vargiu, A. V.
Recognition of quinolone antibiotics by the multidrug efflux transporter MexB of Pseudomonas aeruginosa
2022-01-01 Gervasoni, Silvia; Malloci, Giuliano; Bosin, Andrea; Vargiu, Attilio V; Zgurskaya, Helen I; Ruggerone, Paolo
AB-DB: Force-Field parameters, MD trajectories, QM-based data, and Descriptors of Antimicrobials
2022-01-01 Gervasoni, S.; Malloci, G.; Bosin, A.; Vargiu, A. V.; Zgurskaya, H. I.; Ruggerone, P.
Inhibition of the drug efflux activity of Ptch1 as a promising strategy to overcome chemotherapy resistance in cancer cells
2022-01-01 Kovachka, S.; Malloci, G.; Simsir, M.; Ruggerone, P.; Azoulay, S.; Mus-Veteau, I.
Mechanistic Duality of Bacterial Efflux Substrates and Inhibitors: Example of Simple Substituted Cinnamoyl and Naphthyl Amides
2021-01-01 D'Cunha, N.; Moniruzzaman, M.; Haynes, K.; Malloci, G.; Cooper, C. J.; Margiotta, E.; Vargiu, A. V.; Uddin, M. R.; Leus, I. V.; Cao, F.; Parks, J. M.; Rybenkov, V. V.; Ruggerone, P.; Zgurskaya, H. I.; Walker, J. K.
Predictive rules of efflux inhibition and avoidance in Pseudomonas aeruginosa
2021-01-01 Mehla, Jitender; Malloci, Giuliano; Mansbach, Rachael; López, Cesar A.; Tsivkovski, Ruslan; Haynes, 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.
Molecular insights into the Patched1 drug efflux inhibitory activity of panicein A hydroquinone: a computational study
2021-01-01 Kovachka, S.; Malloci, G.; Vargiu, A. V.; Azoulay, S.; Mus-Veteau, I.; Ruggerone, P.
Bacterial efflux transporters’ polyspecificity – a gift and a curse?
2021-01-01 Zgurskaya, Helen I.; Malloci, Giuliano; Chandar, Brinda; Vargiu, ATTILIO VITTORIO; Ruggerone, Paolo
Structural and functional analysis of the promiscuous AcrB and AdeB efflux pumps suggests different drug binding mechanisms
2021-01-01 Ornik-Cha, A.; Wilhelm, J.; Kobylka, J.; Sjuts, H.; Vargiu, A. V.; Malloci, G.; Reitz, J.; Seybert, A.; Frangakis, A. S.; Pos, K. M.
Time-Dependent Density Functional Theory Investigation on the Electronic and Optical Properties of Poly-C,Si,Ge-acenes
2020-01-01 Mocci, P.; Malloci, G.; Bosin, A.; Cappellini, G.
Perturbed structural dynamics underlie inhibition and altered efflux of the multidrug resistance pump AcrB
2020-01-01 Fais, Chiara; Malloci, Giuliano; Ruggerone, Paolo; Vargiu, ATTILIO VITTORIO
Coupling enhanced sampling of the apo-receptor with template-based ligand conformers selection: performance in pose prediction in the D3R Grand Challenge 4
2020-01-01 Basciu, A.; Koukos, P. I.; Malloci, G.; Bonvin, A. M. J. J.; Vargiu, A. V.
Chlorpromazine and amitriptyline are substrates and inhibitors of the acrb multidrug efflux pump
2020-01-01 Grimsey, E. M.; Fais, C.; Marshall, R. L.; Ricci, V.; Ciusa, M. L.; Stone, J. W.; Ivens, A.; Malloci, G.; Ruggerone, P.; Vargiu, A. V.; Piddock, L. J. V.
The challenge of intracellular antibiotic accumulation, a function of fluoroquinolone influx versus bacterial efflux
2020-01-01 Vergalli, J.; Atzori, A.; Pajovic, J.; Dumont, E.; Malloci, G.; Masi, M.; Vargiu, A. V.; Winterhalter, M.; Refregiers, M.; Ruggerone, P.; Pages, J. -M.
Molecular interactions of carbapenem antibiotics with the multidrug efflux transporter acrb of escherichia coli
2020-01-01 Atzori, A.; Malloci, G.; Cardamone, F.; Bosin, A.; Vargiu, A. V.; Ruggerone, P.
Binding and Transport of Carboxylated Drugs by the Multidrug Transporter AcrB
2020-01-01 Tam, Hk; Malviya, Vn; Foong, We; Herrmann, A; Malloci, G; Ruggerone, P; Vargiu, Av; Pos, Km
Identification and characterization of carbapenem binding sites within the RND-transporter AcrB
2019-01-01 Atzori, Alessio; Malviya, Viveka N.; Malloci, Giuliano; Dreier, Jürg; Pos, Klaas M.; Vargiu, Attilio V.; Ruggerone, Paolo
Complexes formed by the siderophore-based monosulfactam antibiotic BAL30072 and their interaction with the outer membrane receptor PiuA of P. aeruginosa
2019-01-01 Scorciapino, Mariano Andrea; Malloci, Giuliano; Serra, Ilaria; Milenkovic, Stefan; Moynié, Lucile; Naismith, James H.; Desarbre, Eric; Page, Malcolm G. P.; Ceccarelli, Matteo
The complex of ferric-enterobactin with its transporter from Pseudomonas aeruginosa suggests a two-site model
2019-01-01 Moynié, Lucile; Milenkovic, Stefan; Mislin, Gaëtan L. A.; Gasser, Véronique; Malloci, Giuliano; Baco, Etienne; Mccaughan, Rory P.; Page, Malcolm G. P.; Schalk, Isabelle J.; Ceccarelli, Matteo; Naismith, James H.
Molecular Interactions of Cephalosporins with the Deep Binding Pocket of the RND Transporter AcrB
2019-01-01 Atzori, Alessio; Malloci, Giuliano; Dahyabhai Prajapati, Jigneshkumar; Basciu, Andrea; Bosin, Andrea; Kleinekathöfer, Ulrich; Dreier, Jürg; Vargiu, Attilio V.; Ruggerone, Paolo
Holo-like and Druggable Protein Conformations from Enhanced Sampling of Binding Pocket Volume and Shape
2019-01-01 Basciu, A.; Malloci, G.; Pietrucci, F.; Bonvin, A. M. J. J.; Vargiu, A. V.
Molecular Modeling of Multidrug Properties of Resistance Nodulation Division (RND) Transporters
2018-01-01 Cacciotto, Pierpaolo; Ramaswamy, Venkata K; Malloci, Giuliano; Ruggerone, Paolo; Vargiu, Attilio V.
Coding for physics
2018-01-01 Zurru, Alessia; Intina, S.; Malloci, G.; Fanti, V.; Carbonaro, C. M.
Molecular Determinants of the Promiscuity of MexB and MexY Multidrug Transporters of Pseudomonas aeruginosa
2018-01-01 Ramaswamy, Venkata K.; Vargiu, Attilio V.; Malloci, Giuliano; Dreier, Jürg; Ruggerone, Paolo
Computer simulations of the activity of RND efflux pumps
2018-01-01 Vargiu, Attilio Vittorio; Ramaswamy, Venkata Krishnan; Malloci, Giuliano; Malvacio, Ivana; Atzori, Alessio; Ruggerone, Paolo
A New Critical Conformational Determinant of Multidrug Efflux by an MFS Transporter
2018-01-01 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
Water-mediated interactions enable smooth substrate transport in a bacterial efflux pump
2018-01-01 Vargiu, Attilio Vittorio; Ramaswamy, Venkata Krishnan; Malvacio, Ivana; Malloci, Giuliano; Kleinekathöfer, Ulrich; Ruggerone, Paolo
| Title | Issue Date | Author(s) | Journal | Publisher |
|---|---|---|---|---|
| Laser wavelength with a ruler: easy made apparatus | 1-Jan-2026 | Malloci, Giuliano; Pegna, Guido | PHYSICS EDUCATION | - |
| Interference rings by scattered light | 1-Jan-2026 | Malloci, G.; Pegna, G. | AMERICAN JOURNAL OF PHYSICS | - |
| Substrate Specificity Checkpoints of the Multidrug Efflux Pump MexF from Pseudomonas aeruginosa | 1-Jan-2026 | Uddin, Muhammad R.; Gervasoni, Silvia; Malloci, Giuliano; Ruggerone, Paolo; Zgurskaya, Helen I. | ACS INFECTIOUS DISEASES | - |
| Computational studies of target-specific radiopharmaceuticals for theranostics | 1-Jan-2026 | Gervasoni, Silvia; Guccione, Camilla; Malloci, Giuliano | JOURNAL OF MOLECULAR GRAPHICS & MODELLING | - |
| Computational approaches for modelling multidrug efflux pumps of the resistance nodulation-cell division superfamily | 1-Jan-2025 | Athar, M.; Gervasoni, S.; Malloci, G.; Ruggerone, P.; Vargiu, A. V. | - | Academic Press Inc. |
| Toward the Prediction of Binding Events in Very Flexible, Allosteric, Multidomain Proteins | 1-Jan-2025 | Basciu, Andrea; Athar, Mohd; Kurt, Han; Neville, Christine; Malloci, Giuliano; Muredda, Fabrizio C.; Bosin, Andrea; Ruggerone, Paolo; Bonvin, Alexandre M. J. J.; Vargiu, Attilio V. | JOURNAL OF CHEMICAL INFORMATION AND MODELING | - |
| Indole phytochemical camalexin as a promising scaffold for AcrB efflux pump inhibitors against Escherichia coli | 1-Jan-2025 | Irianti, Marina Ika; Malloci, Giuliano; Ruggerone, Paolo; Lodinsky, Eszter Valéria; Vincken, Jean-Paul; Pos, Klaas Martinus; Araya-Cloutier, Carla | BIOMÉDECINE & PHARMACOTHÉRAPIE | - |
| Force Fields, Quantum-Mechanical- and Molecular-Dynamics-Based Descriptors of Radiometal–Chelator Complexes | 1-Jan-2024 | Öztürk, Işılay; Gervasoni, Silvia; Guccione, Camilla; Bosin, Andrea; Vargiu, Attilio Vittorio; Ruggerone, Paolo; Malloci, Giuliano | MOLECULES | - |
| Exploring key features of selectivity in somatostatin receptors through molecular dynamics simulations | 1-Jan-2024 | Guccione, C.; Gervasoni, S.; Öztürk, I.; Bosin, A.; Ruggerone, P.; Malloci, G. | COMPUTATIONAL AND STRUCTURAL BIOTECHNOLOGY JOURNAL | - |
| Peptide Stereochemistry Effects from pKa-Shift to Gold Nanoparticle Templating in a Supramolecular Hydrogel | 1-Jan-2024 | Adorinni, Simone; Gentile, Serena; Bellotto, Ottavia; Kralj, Slavko; Parisi, Evelina; Cringoli, Maria C.; Deganutti, Caterina; Malloci, Giuliano; Piccirilli, Federica; Pengo, Paolo; Vaccari, Lisa; Geremia, Silvano; Vargiu, Attilio V.; De Zorzi, Rita; Marchesan, Silvia | ACS NANO | - |
| An improved dataset of force fields, electronic and physicochemical descriptors of metabolic substrates | 1-Jan-2024 | Macorano, Alessio; Mazzolari, Angelica; Malloci, Giuliano; Pedretti, Alessandro; Vistoli, Giulio; Gervasoni, Silvia | SCIENTIFIC DATA | - |
| Molecular Evolution of Multivalent OncoFAP Derivatives with Enhanced Tumor Uptake and Prolonged Tumor Retention | 1-Jan-2024 | Galbiati, Andrea; Bocci, Matilde; Gervasoni, Silvia; Prodi, Eleonora; Malloci, Giuliano; Neri, Dario; Cazzamalli, Samuele | JOURNAL OF MEDICINAL CHEMISTRY | - |
| Impact of corpus callosum integrity on functional interhemispheric connectivity and cognition in healthy subjects | 1-Jan-2024 | Porcu, Michele; Cocco, Luigi; Marrosu, Francesco; Cau, Riccardo; Suri, Jasjit S; Qi, Yang; Pineda, Victor; Bosin, Andrea; Malloci, Giuliano; Ruggerone, Paolo; Puig, Josep; Saba, Luca | BRAIN IMAGING AND BEHAVIOR | - |
| Predicting permeation of compounds across the outer membrane of P. aeruginosa using molecular descriptors | 1-Jan-2024 | Manrique, Pedro D.; Leus, Inga V.; López, César A.; Mehla, Jitender; Malloci, Giuliano; Gervasoni, Silvia; Vargiu, Attilio V.; Kinthada, Rama K.; Herndon, Liam; Hengartner, Nicolas W.; Walker, John K.; Rybenkov, Valentin V.; Ruggerone, Paolo; Zgurskaya, Helen I.; Gnanakaran, S. | COMMUNICATIONS CHEMISTRY | - |
| Effect of protonation on the UV/VUV photostability of cyano-substituted anthracene and phenanthrene | 1-Jan-2023 | Jacovella, U; Giuliani, A; Hansen, Cs; Trevitt, Aj; Nahon, L; Malloci, G; Mulas, G | ASTRONOMY & ASTROPHYSICS | - |
| Molecular determinants of avoidance and inhibition of Pseudomonas aeruginosa MexB efflux pump | 1-Jan-2023 | Gervasoni, Silvia; Mehla, Jitender; Bergen, Charles R; Leus, Inga V; Margiotta, Enrico; Malloci, Giuliano; Bosin, Andrea; Vargiu, Attilio V; Lomovskaya, Olga; Rybenkov, Valentin V; Ruggerone, Paolo; Zgurskaya, Helen I | MBIO | - |
| Interaction of Radiopharmaceuticals with Somatostatin Receptor 2 Revealed by Molecular Dynamics Simulations | 1-Jan-2023 | Gervasoni, Silvia; Öztürk, Işılay; Guccione, Camilla; Bosin, Andrea; Ruggerone, Paolo; Malloci, Giuliano | JOURNAL OF CHEMICAL INFORMATION AND MODELING | - |
| Molecular simulations of SSTR2 dynamics and interaction with ligands | 1-Jan-2023 | Gervasoni, Silvia; Guccione, Camilla; Fanti, Viviana; Bosin, Andrea; Cappellini, Giancarlo; Golosio, Bruno; Ruggerone, Paolo; Malloci, Giuliano | SCIENTIFIC REPORTS | - |
| Tripartite efflux pumps of the RND superfamily: what did we learn from computational studies? | 1-Jan-2023 | Athar, Mohd; Gervasoni, Silvia; Catte, Andrea; Basciu, Andrea; Malloci, Giuliano; Ruggerone, Paolo; Vargiu, Attilio Vittorio | MICROBIOLOGY | - |
| Common recognition topology of mex transporters of Pseudomonas aeruginosa revealed by molecular modelling | 1-Jan-2022 | Catte, Andrea; K. Ramaswamy, Venkata; Vargiu, Attilio Vittorio; Malloci, Giuliano; Bosin, Andrea; Ruggerone, Paolo | FRONTIERS IN PHARMACOLOGY | - |
| A framework for dissecting affinities of multidrug efflux transporter AcrB to fluoroquinolones | 1-Jan-2022 | Vergalli, J.; Chauvet, H.; Oliva, F.; Pajovic, J.; Malloci, G.; Vargiu, A. V.; Refregiers, M.; Ruggerone, P.; Pages, J. -M. | COMMUNICATIONS BIOLOGY | - |
| Z-Selective Synthesis of α-Sulfanyl Carbonyl Compounds from Internal Alkynes and Thiols via Photoredox Catalysis | 1-Jan-2022 | Luridiana, A.; Frongia, A.; Scorciapino, M. A.; Malloci, G.; Manconi, B.; Serrao, S.; Ricci, P. C.; Secci, F. | ADVANCED SYNTHESIS & CATALYSIS | - |
| Pyridylpiperazine-based allosteric inhibitors of RND-type multidrug efflux pumps | 1-Jan-2022 | Ple, C.; Tam, H. -K.; Vieira Da Cruz, A.; Compagne, N.; Jimenez-Castellanos, J. -C.; Muller, R. T.; Pradel, E.; Foong, W. E.; Malloci, G.; Ballee, A.; Kirchner, M. A.; Moshfegh, P.; Herledan, A.; Herrmann, A.; Deprez, B.; Willand, N.; Vargiu, A. V.; Pos, K. M.; Flipo, M.; Hartkoorn, R. C. | NATURE COMMUNICATIONS | - |
| Molecular rationale for the impairment of the MexAB-OprM efflux pump by a single mutation in MexA | 1-Jan-2022 | Cacciotto, P.; Basciu, A.; Oliva, F.; Malloci, G.; Zacharias, M.; Ruggerone, P.; Vargiu, A. V. | COMPUTATIONAL AND STRUCTURAL BIOTECHNOLOGY JOURNAL | - |
| Recognition of quinolone antibiotics by the multidrug efflux transporter MexB of Pseudomonas aeruginosa | 1-Jan-2022 | Gervasoni, Silvia; Malloci, Giuliano; Bosin, Andrea; Vargiu, Attilio V; Zgurskaya, Helen I; Ruggerone, Paolo | PHYSICAL CHEMISTRY CHEMICAL PHYSICS | - |
| AB-DB: Force-Field parameters, MD trajectories, QM-based data, and Descriptors of Antimicrobials | 1-Jan-2022 | Gervasoni, S.; Malloci, G.; Bosin, A.; Vargiu, A. V.; Zgurskaya, H. I.; Ruggerone, P. | SCIENTIFIC DATA | - |
| Inhibition of the drug efflux activity of Ptch1 as a promising strategy to overcome chemotherapy resistance in cancer cells | 1-Jan-2022 | Kovachka, S.; Malloci, G.; Simsir, M.; Ruggerone, P.; Azoulay, S.; Mus-Veteau, I. | EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY | - |
| Mechanistic Duality of Bacterial Efflux Substrates and Inhibitors: Example of Simple Substituted Cinnamoyl and Naphthyl Amides | 1-Jan-2021 | D'Cunha, N.; Moniruzzaman, M.; Haynes, K.; Malloci, G.; Cooper, C. J.; Margiotta, E.; Vargiu, A. V.; Uddin, M. R.; Leus, I. V.; Cao, F.; Parks, J. M.; Rybenkov, V. V.; Ruggerone, P.; Zgurskaya, H. I.; Walker, J. K. | ACS INFECTIOUS DISEASES | - |
| Predictive rules of efflux inhibition and avoidance in Pseudomonas aeruginosa | 1-Jan-2021 | Mehla, Jitender; Malloci, Giuliano; Mansbach, Rachael; López, Cesar A.; Tsivkovski, Ruslan; Haynes, 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 | - |
| Molecular insights into the Patched1 drug efflux inhibitory activity of panicein A hydroquinone: a computational study | 1-Jan-2021 | Kovachka, S.; Malloci, G.; Vargiu, A. V.; Azoulay, S.; Mus-Veteau, I.; Ruggerone, P. | PHYSICAL CHEMISTRY CHEMICAL PHYSICS | - |
| Bacterial efflux transporters’ polyspecificity – a gift and a curse? | 1-Jan-2021 | Zgurskaya, Helen I.; Malloci, Giuliano; Chandar, Brinda; Vargiu, ATTILIO VITTORIO; Ruggerone, Paolo | CURRENT OPINION IN MICROBIOLOGY | - |
| Structural and functional analysis of the promiscuous AcrB and AdeB efflux pumps suggests different drug binding mechanisms | 1-Jan-2021 | Ornik-Cha, A.; Wilhelm, J.; Kobylka, J.; Sjuts, H.; Vargiu, A. V.; Malloci, G.; Reitz, J.; Seybert, A.; Frangakis, A. S.; Pos, K. M. | NATURE COMMUNICATIONS | - |
| Time-Dependent Density Functional Theory Investigation on the Electronic and Optical Properties of Poly-C,Si,Ge-acenes | 1-Jan-2020 | Mocci, P.; Malloci, G.; Bosin, A.; Cappellini, G. | ACS OMEGA | - |
| Perturbed structural dynamics underlie inhibition and altered efflux of the multidrug resistance pump AcrB | 1-Jan-2020 | Fais, Chiara; Malloci, Giuliano; Ruggerone, Paolo; Vargiu, ATTILIO VITTORIO | NATURE COMMUNICATIONS | - |
| Coupling enhanced sampling of the apo-receptor with template-based ligand conformers selection: performance in pose prediction in the D3R Grand Challenge 4 | 1-Jan-2020 | Basciu, A.; Koukos, P. I.; Malloci, G.; Bonvin, A. M. J. J.; Vargiu, A. V. | JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN | - |
| Chlorpromazine and amitriptyline are substrates and inhibitors of the acrb multidrug efflux pump | 1-Jan-2020 | Grimsey, E. M.; Fais, C.; Marshall, R. L.; Ricci, V.; Ciusa, M. L.; Stone, J. W.; Ivens, A.; Malloci, 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 | 1-Jan-2020 | Vergalli, J.; Atzori, A.; Pajovic, J.; Dumont, E.; Malloci, G.; Masi, M.; Vargiu, A. V.; Winterhalter, M.; Refregiers, M.; Ruggerone, P.; Pages, J. -M. | COMMUNICATIONS BIOLOGY | - |
| Molecular interactions of carbapenem antibiotics with the multidrug efflux transporter acrb of escherichia coli | 1-Jan-2020 | Atzori, A.; Malloci, G.; Cardamone, F.; Bosin, A.; Vargiu, A. V.; Ruggerone, P. | INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES | - |
| Binding and Transport of Carboxylated Drugs by the Multidrug Transporter AcrB | 1-Jan-2020 | Tam, Hk; Malviya, Vn; Foong, We; Herrmann, A; Malloci, G; Ruggerone, P; Vargiu, Av; Pos, Km | JOURNAL OF MOLECULAR BIOLOGY | - |
| Identification and characterization of carbapenem binding sites within the RND-transporter AcrB | 1-Jan-2019 | Atzori, Alessio; Malviya, Viveka N.; Malloci, Giuliano; Dreier, Jürg; Pos, Klaas M.; Vargiu, Attilio 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 | 1-Jan-2019 | Scorciapino, Mariano Andrea; Malloci, Giuliano; Serra, Ilaria; Milenkovic, Stefan; Moynié, Lucile; Naismith, James H.; Desarbre, Eric; Page, Malcolm G. P.; Ceccarelli, Matteo | BIOMETALS | - |
| The complex of ferric-enterobactin with its transporter from Pseudomonas aeruginosa suggests a two-site model | 1-Jan-2019 | Moynié, Lucile; Milenkovic, Stefan; Mislin, Gaëtan L. A.; Gasser, Véronique; Malloci, Giuliano; Baco, 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 | 1-Jan-2019 | Atzori, Alessio; Malloci, Giuliano; Dahyabhai Prajapati, Jigneshkumar; Basciu, Andrea; Bosin, Andrea; Kleinekathöfer, Ulrich; Dreier, Jürg; Vargiu, Attilio V.; Ruggerone, Paolo | JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL | - |
| Holo-like and Druggable Protein Conformations from Enhanced Sampling of Binding Pocket Volume and Shape | 1-Jan-2019 | Basciu, A.; Malloci, G.; Pietrucci, F.; Bonvin, A. M. J. J.; Vargiu, A. V. | JOURNAL OF CHEMICAL INFORMATION AND MODELING | - |
| Molecular Modeling of Multidrug Properties of Resistance Nodulation Division (RND) Transporters | 1-Jan-2018 | Cacciotto, Pierpaolo; Ramaswamy, Venkata K; Malloci, Giuliano; Ruggerone, Paolo; Vargiu, Attilio V. | - | Humana Press |
| Coding for physics | 1-Jan-2018 | Zurru, Alessia; Intina, S.; Malloci, G.; Fanti, V.; Carbonaro, C. M. | - | - |
| Molecular Determinants of the Promiscuity of MexB and MexY Multidrug Transporters of Pseudomonas aeruginosa | 1-Jan-2018 | Ramaswamy, Venkata K.; Vargiu, Attilio V.; Malloci, Giuliano; Dreier, Jürg; Ruggerone, Paolo | FRONTIERS IN MICROBIOLOGY | - |
| Computer simulations of the activity of RND efflux pumps | 1-Jan-2018 | Vargiu, Attilio Vittorio; Ramaswamy, Venkata Krishnan; Malloci, Giuliano; Malvacio, Ivana; Atzori, Alessio; Ruggerone, Paolo | RESEARCH IN MICROBIOLOGY | - |
| A New Critical Conformational Determinant of Multidrug Efflux by an MFS Transporter | 1-Jan-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 | 1-Jan-2018 | Vargiu, Attilio Vittorio; Ramaswamy, Venkata Krishnan; Malvacio, Ivana; Malloci, Giuliano; Kleinekathöfer, Ulrich; Ruggerone, Paolo | BIOCHIMICA ET BIOPHYSICA ACTA-GENERAL SUBJECTS | - |
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