Università degli Studi di Cagliari
Giuliano Malloci
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
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
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.
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
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
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
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
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.
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
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.
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.
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.
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.
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.
Bacterial efflux transporters’ polyspecificity – a gift and a curse?
2021-01-01 Zgurskaya, Helen I.; Malloci, Giuliano; Chandar, Brinda; Vargiu, ATTILIO VITTORIO; Ruggerone, Paolo
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.
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.
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.
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.
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.
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
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.
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.
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
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.
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
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.
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
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
Coding for physics
2018-01-01 Zurru, Alessia; Intina, S.; Malloci, G.; Fanti, V.; Carbonaro, C. M.
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.
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
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
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
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
Bacterial outer membrane porins as electrostatic nanosieves: exploring transport rules of small polar molecules
2017-01-01 Bajaj, Harsha; ACOSTA GUTIERREZ, Silvia; Bodrenko, Igor; Malloci, Giuliano; Scorciapino, MARIANO ANDREA; Winterhalter, Mathias; Ceccarelli, Matteo
Filtering with the electric field: a story on protein channels electrostatics
2017-01-01 Acosta-Gutierrez, S.; Malloci, G.; Bodrenko, I.; Scorciapino, M. A.; Ceccarelli, M.
Computational modelling of efflux pumps and their inhibitors
2017-01-01 Ramaswamy, VENKATA KRISHNAN; Cacciotto, Pierpaolo; Malloci, Giuliano; Vargiu, ATTILIO VITTORIO; Ruggerone, Paolo
Rationalizing the permeation of polar antibiotics into Gram-negative bacteria
2017-01-01 Scorciapino, MARIANO ANDREA; ACOSTA GUTIERREZ, Silvia; Benkerrou, Dehbia; D'Agostino, Tommaso; Malloci, Giuliano; Samanta, Susruta; Bodrenko, Igor; Ceccarelli, Matteo
Molecular Rationale behind the Differential Substrate Specificity of Bacterial RND Multi-Drug Transporters
2017-01-01 Ramaswamy, VENKATA KRISHNAN; Vargiu, ATTILIO VITTORIO; Malloci, Giuliano; Dreier, Jürg; Ruggerone, Paolo
Investigation of siderophore-monobactam antibiotic derivatives: their iron(III)-complexes and binding to receptors
2017-01-01 Scorciapino, M. A.; Malloci, Giuliano; Ceccarelli, M.; Moynie, L.; Naismith, J. H.; Desarbre, E.; Page, M.
Tuning optical properties of dibenzochrysenes by functionalization: A many-body perturbation theory study
2017-01-01 Dardenne, Nicolas; Cardia, Roberto; Li, Jing; Malloci, Giuliano; Cappellini, Giancarlo; Blase, Xavier; Charlier, Jean-christophe; Rignanese, Gian-marco
Multidrug efflux pumps and their inhibitors characterized by computational modeling
2016-01-01 Ramaswamy, VENKATA KRISHNAN; Cacciotto, Pierpaolo; Malloci, Giuliano; Ruggerone, Paolo; Vargiu, ATTILIO VITTORIO
Electronic and optical properties of hexathiapentacene in the gas and crystal phases
2016-01-01 Cardia, Roberto; Malloci, Giuliano; Rignanese, Gm; Blase, X; Molteni, Elena; Cappellini, Giancarlo
Exploiting the porin pathway for polar compound delivery into Gram-negative bacteria
2016-01-01 Scorciapino, MARIANO ANDREA; D'Agostino, Tommaso; ACOSTA GUTIERREZ, Silvia; Malloci, Giuliano; Bodrenko, Igor; Ceccarelli, Matteo
Extracting conformational ensembles of small molecules from molecular dynamics simulations: ampicillin as a test case
2016-01-01 Malloci, Giuliano; Serra, Giovanni; Bosin, Andrea; Vargiu, ATTILIO VITTORIO
| Titolo | Data di pubblicazione | Autore(i) | Rivista | Editore |
|---|---|---|---|---|
| Peptide Stereochemistry Effects from pKa-Shift to Gold Nanoparticle Templating in a Supramolecular Hydrogel | 1-gen-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 | - |
| Impact of corpus callosum integrity on functional interhemispheric connectivity and cognition in healthy subjects | 1-gen-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 | - |
| Exploring key features of selectivity in somatostatin receptors through molecular dynamics simulations | 1-gen-2024 | Guccione, C.; Gervasoni, S.; Öztürk, I.; Bosin, A.; Ruggerone, P.; Malloci, G. | COMPUTATIONAL AND STRUCTURAL BIOTECHNOLOGY JOURNAL | - |
| Molecular determinants of avoidance and inhibition of Pseudomonas aeruginosa MexB efflux pump | 1-gen-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 | - |
| Tripartite efflux pumps of the RND superfamily: what did we learn from computational studies? | 1-gen-2023 | Athar, Mohd; Gervasoni, Silvia; Catte, Andrea; Basciu, Andrea; Malloci, Giuliano; Ruggerone, Paolo; Vargiu, Attilio Vittorio | MICROBIOLOGY | - |
| Interaction of Radiopharmaceuticals with Somatostatin Receptor 2 Revealed by Molecular Dynamics Simulations | 1-gen-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-gen-2023 | Gervasoni, Silvia; Guccione, Camilla; Fanti, Viviana; Bosin, Andrea; Cappellini, Giancarlo; Golosio, Bruno; Ruggerone, Paolo; Malloci, Giuliano | SCIENTIFIC REPORTS | - |
| Effect of protonation on the UV/VUV photostability of cyano-substituted anthracene and phenanthrene | 1-gen-2023 | Jacovella, U; Giuliani, A; Hansen, Cs; Trevitt, Aj; Nahon, L; Malloci, G; Mulas, G | ASTRONOMY & ASTROPHYSICS | - |
| A framework for dissecting affinities of multidrug efflux transporter AcrB to fluoroquinolones | 1-gen-2022 | Vergalli, J.; Chauvet, H.; Oliva, F.; Pajovic, J.; Malloci, G.; Vargiu, A. V.; Refregiers, M.; Ruggerone, P.; Pages, J. -M. | COMMUNICATIONS BIOLOGY | - |
| Common recognition topology of mex transporters of Pseudomonas aeruginosa revealed by molecular modelling | 1-gen-2022 | Catte, Andrea; K. Ramaswamy, Venkata; Vargiu, Attilio Vittorio; Malloci, Giuliano; Bosin, Andrea; Ruggerone, Paolo | FRONTIERS IN PHARMACOLOGY | - |
| Pyridylpiperazine-based allosteric inhibitors of RND-type multidrug efflux pumps | 1-gen-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 | - |
| Inhibition of the drug efflux activity of Ptch1 as a promising strategy to overcome chemotherapy resistance in cancer cells | 1-gen-2022 | Kovachka, S.; Malloci, G.; Simsir, M.; Ruggerone, P.; Azoulay, S.; Mus-Veteau, I. | EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY | - |
| Recognition of quinolone antibiotics by the multidrug efflux transporter MexB of Pseudomonas aeruginosa | 1-gen-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-gen-2022 | Gervasoni, S.; Malloci, G.; Bosin, A.; Vargiu, A. V.; Zgurskaya, H. I.; Ruggerone, P. | SCIENTIFIC DATA | - |
| Molecular rationale for the impairment of the MexAB-OprM efflux pump by a single mutation in MexA | 1-gen-2022 | Cacciotto, P.; Basciu, A.; Oliva, F.; Malloci, G.; Zacharias, M.; Ruggerone, P.; Vargiu, A. V. | COMPUTATIONAL AND STRUCTURAL BIOTECHNOLOGY JOURNAL | - |
| Z-Selective Synthesis of α-Sulfanyl Carbonyl Compounds from Internal Alkynes and Thiols via Photoredox Catalysis | 1-gen-2022 | Luridiana, A.; Frongia, A.; Scorciapino, M. A.; Malloci, G.; Manconi, B.; Serrao, S.; Ricci, P. C.; Secci, F. | ADVANCED SYNTHESIS & CATALYSIS | - |
| Bacterial efflux transporters’ polyspecificity – a gift and a curse? | 1-gen-2021 | Zgurskaya, Helen I.; Malloci, Giuliano; Chandar, Brinda; Vargiu, ATTILIO VITTORIO; Ruggerone, Paolo | CURRENT OPINION IN MICROBIOLOGY | - |
| Mechanistic Duality of Bacterial Efflux Substrates and Inhibitors: Example of Simple Substituted Cinnamoyl and Naphthyl Amides | 1-gen-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 | - |
| Molecular insights into the Patched1 drug efflux inhibitory activity of panicein A hydroquinone: a computational study | 1-gen-2021 | Kovachka, S.; Malloci, G.; Vargiu, A. V.; Azoulay, S.; Mus-Veteau, I.; Ruggerone, P. | PHYSICAL CHEMISTRY CHEMICAL PHYSICS | - |
| Predictive rules of efflux inhibition and avoidance in Pseudomonas aeruginosa | 1-gen-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 | - |
| Structural and functional analysis of the promiscuous AcrB and AdeB efflux pumps suggests different drug binding mechanisms | 1-gen-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 | - |
| Coupling enhanced sampling of the apo-receptor with template-based ligand conformers selection: performance in pose prediction in the D3R Grand Challenge 4 | 1-gen-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 | 1-gen-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 | 1-gen-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-gen-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 | - |
| Time-Dependent Density Functional Theory Investigation on the Electronic and Optical Properties of Poly-C,Si,Ge-acenes | 1-gen-2020 | Mocci, P.; Malloci, G.; Bosin, A.; Cappellini, G. | ACS OMEGA | - |
| Binding and Transport of Carboxylated Drugs by the Multidrug Transporter AcrB | 1-gen-2020 | Tam, Hk; Malviya, Vn; Foong, We; Herrmann, A; Malloci, G; Ruggerone, P; Vargiu, Av; Pos, Km | JOURNAL OF MOLECULAR BIOLOGY | - |
| Molecular interactions of carbapenem antibiotics with the multidrug efflux transporter acrb of escherichia coli | 1-gen-2020 | Atzori, A.; Malloci, G.; Cardamone, F.; Bosin, A.; Vargiu, A. V.; Ruggerone, P. | INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES | - |
| Complexes formed by the siderophore-based monosulfactam antibiotic BAL30072 and their interaction with the outer membrane receptor PiuA of P. aeruginosa | 1-gen-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 | 1-gen-2019 | Basciu, A.; Malloci, G.; Pietrucci, F.; Bonvin, A. M. J. J.; Vargiu, A. V. | JOURNAL OF CHEMICAL INFORMATION AND MODELING | - |
| Identification and characterization of carbapenem binding sites within the RND-transporter AcrB | 1-gen-2019 | Atzori, Alessio; Malviya, Viveka N.; Malloci, Giuliano; Dreier, Jürg; Pos, Klaas M.; Vargiu, Attilio V.; Ruggerone, Paolo | BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES | - |
| The complex of ferric-enterobactin with its transporter from Pseudomonas aeruginosa suggests a two-site model | 1-gen-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-gen-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 | - |
| Coding for physics | 1-gen-2018 | Zurru, Alessia; Intina, S.; Malloci, G.; Fanti, V.; Carbonaro, C. M. | - | - |
| Molecular Modeling of Multidrug Properties of Resistance Nodulation Division (RND) Transporters | 1-gen-2018 | Cacciotto, Pierpaolo; Ramaswamy, Venkata K; Malloci, Giuliano; Ruggerone, Paolo; Vargiu, Attilio V. | - | Humana Press |
| A New Critical Conformational Determinant of Multidrug Efflux by an MFS Transporter | 1-gen-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 | - |
| Computer simulations of the activity of RND efflux pumps | 1-gen-2018 | Vargiu, Attilio Vittorio; Ramaswamy, Venkata Krishnan; Malloci, Giuliano; Malvacio, Ivana; Atzori, Alessio; Ruggerone, Paolo | RESEARCH IN MICROBIOLOGY | - |
| Water-mediated interactions enable smooth substrate transport in a bacterial efflux pump | 1-gen-2018 | Vargiu, Attilio Vittorio; Ramaswamy, Venkata Krishnan; Malvacio, Ivana; Malloci, Giuliano; Kleinekathöfer, Ulrich; Ruggerone, Paolo | BIOCHIMICA ET BIOPHYSICA ACTA-GENERAL SUBJECTS | - |
| Molecular Determinants of the Promiscuity of MexB and MexY Multidrug Transporters of Pseudomonas aeruginosa | 1-gen-2018 | Ramaswamy, Venkata K.; Vargiu, Attilio V.; Malloci, Giuliano; Dreier, Jürg; Ruggerone, Paolo | FRONTIERS IN MICROBIOLOGY | - |
| Bacterial outer membrane porins as electrostatic nanosieves: exploring transport rules of small polar molecules | 1-gen-2017 | Bajaj, Harsha; ACOSTA GUTIERREZ, Silvia; Bodrenko, Igor; Malloci, Giuliano; Scorciapino, MARIANO ANDREA; Winterhalter, Mathias; Ceccarelli, Matteo | ACS NANO | - |
| Filtering with the electric field: a story on protein channels electrostatics | 1-gen-2017 | Acosta-Gutierrez, S.; Malloci, G.; Bodrenko, I.; Scorciapino, M. A.; Ceccarelli, M. | BIOPHYSICAL JOURNAL | - |
| Computational modelling of efflux pumps and their inhibitors | 1-gen-2017 | Ramaswamy, VENKATA KRISHNAN; Cacciotto, Pierpaolo; Malloci, Giuliano; Vargiu, ATTILIO VITTORIO; Ruggerone, Paolo | ESSAYS IN BIOCHEMISTRY | - |
| Rationalizing the permeation of polar antibiotics into Gram-negative bacteria | 1-gen-2017 | Scorciapino, MARIANO ANDREA; ACOSTA GUTIERREZ, Silvia; Benkerrou, Dehbia; D'Agostino, Tommaso; Malloci, 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 | 1-gen-2017 | Ramaswamy, VENKATA KRISHNAN; Vargiu, ATTILIO VITTORIO; Malloci, Giuliano; Dreier, Jürg; Ruggerone, Paolo | SCIENTIFIC REPORTS | - |
| Investigation of siderophore-monobactam antibiotic derivatives: their iron(III)-complexes and binding to receptors | 1-gen-2017 | Scorciapino, M. A.; Malloci, Giuliano; Ceccarelli, M.; Moynie, L.; Naismith, J. H.; Desarbre, E.; Page, M. | BIOPHYSICAL JOURNAL | - |
| Tuning optical properties of dibenzochrysenes by functionalization: A many-body perturbation theory study | 1-gen-2017 | Dardenne, Nicolas; Cardia, Roberto; Li, Jing; Malloci, Giuliano; Cappellini, Giancarlo; Blase, Xavier; Charlier, Jean-christophe; Rignanese, Gian-marco | JOURNAL OF PHYSICAL CHEMISTRY. C | - |
| Multidrug efflux pumps and their inhibitors characterized by computational modeling | 1-gen-2016 | Ramaswamy, VENKATA KRISHNAN; Cacciotto, Pierpaolo; Malloci, Giuliano; Ruggerone, Paolo; Vargiu, ATTILIO VITTORIO | - | Springer |
| Electronic and optical properties of hexathiapentacene in the gas and crystal phases | 1-gen-2016 | Cardia, Roberto; Malloci, Giuliano; Rignanese, Gm; Blase, X; Molteni, Elena; Cappellini, Giancarlo | PHYSICAL REVIEW. B | - |
| Exploiting the porin pathway for polar compound delivery into Gram-negative bacteria | 1-gen-2016 | Scorciapino, MARIANO ANDREA; D'Agostino, Tommaso; ACOSTA GUTIERREZ, Silvia; Malloci, Giuliano; Bodrenko, Igor; Ceccarelli, Matteo | FUTURE MEDICINAL CHEMISTRY | - |
| Extracting conformational ensembles of small molecules from molecular dynamics simulations: ampicillin as a test case | 1-gen-2016 | Malloci, Giuliano; Serra, Giovanni; Bosin, Andrea; Vargiu, ATTILIO VITTORIO | COMPUTATION | - |
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