VARGIU, ATTILIO VITTORIO
VARGIU, ATTILIO VITTORIO
DIPARTIMENTO DI FISICA
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.
Conformational plasticity across phylogenetic clusters of RND multidrug efflux pumps and its impact on substrate specificity
2025-01-01 Lazarova, Mariya; Eicher, Thomas; Börnsen, Clara; Zeng, Hui; Athar, Mohd; Okada, Ui; Yamashita, Eiki; Spannaus, Inga M.; Borgosch, Max; Cha, Hi-jea; Vargiu, Attilio V.; Murakami, Satoshi; Diederichs, Kay; Frangakis, Achilleas S.; Pos, Klaas M.
Molecular basis for multidrug efflux by an anaerobic-associated RND transporter
2025-01-01 Lawrence, Ryan; Athar, Mohd; Uddin, Muhammad R.; Adams, Christopher; Sousa, Joana S.; Durrant, Oliver; Lellman, Sophie; Sutton, Lucy; Keevil, C. William; Patel, Nisha; Prosser, Christine E.; Mcmillan, David; Zgurskaya, Helen I.; Vargiu, Attilio V.; Ahdash, Zainab; Reading, Eamonn
Racemic peptide assembly boosts biocatalysis
2025-01-01 Mañas-Torres, Mari C.; Alletto, Paola; Adorinni, Simone; Vargiu, Attilio V.; Álvarez De Cienfuegos, Luis; Marchesan, Silvia
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.
Unlocking the Gates: A Novel Diagnostic Molecule for Quantifying Efflux Levels in Gram‐Positive Bacteria
2025-01-01 Patil, Mrunal; Munteanu, Tatiana; Brasseur, Gaël; Ferreira, Carolina; Costa, Sofia Santos; Couto, Isabel; Athar, Mohd; Asunis, Elisa; Vargiu, Attilio Vittorio; Viveiros, Miguel; Digiorgio, Carole; Brunel, Frédéric; Raimundo, Jean‐manuel; Camplo, Michel; Siri, Olivier; Bolla, Jean‐michel
Unraveling the Atomistic Mechanism of Electrostatic Lateral Association of Peptide β‐Sheet Structures and Its Role in Nanofiber Growth and Hydrogelation
2025-01-01 Soliman, Mohamed A. N.; Khedr, Abdulwahhab; Sahota, Tarsem; Armitage, Rachel; Allan, Raymond; Laird, Katie; Allcock, Natalie; Ghuloum, Fatmah I.; Amer, Mahetab H.; Alazragi, Reem; Edwards‐gayle, Charlotte J. C.; Wychowaniec, Jacek K.; Vargiu, Attilio V.; Elsawy, Mohamed A.
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
Insulin amyloid fibril formation reduction by tripeptide stereoisomers
2024-01-01 Rosetti, Beatrice; Kralj, Slavko; Scarel, Erica; Adorinni, Simone; Rossi, Barbara; Vargiu, Attilio V.; Garcia, Ana M.; Marchesan, Silvia
Machine Learning Integrating Protein Structure, Sequence, and Dynamics to Predict the Enzyme Activity of Bovine Enterokinase Variants
2024-01-01 Venanzi, Niccolo Alberto Elia; Basciu, Andrea; Vargiu, Attilio Vittorio; Kiparissides, Alexandros; Dalby, Paul A.; Dikicioglu, Duygu
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
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.
Promising Molecular Architectures for Two-Photon Probes in the Diagnosis of α-Synuclein Aggregates
2024-01-01 Porcu, Stefania; Corpino, Riccardo; Carbonaro, Carlo Maria; Ricci, Pier Carlo; Vargiu, Attilio Vittorio; Sanna, Anna Laura; Sforazzini, Giuseppe; Chiriu, Daniele
Supramolecular Hydrogels and Water Channels of Differing Diameters from Dipeptide Isomers
2024-01-01 Bellotto, Ottavia; Scarel, Erica; Pierri, Giovanni; Rozhin, Petr; Kralj, Slavko; Polentarutti, Maurizio; Bandiera, Antonella; Rossi, Barbara; Vargiu, Attilio V.; Tedesco, Consiglia; Marchesan, Silvia
Functionally distinct mutations within AcrB underpin antibiotic resistance in different lifestyles
2023-01-01 Trampari, Eleftheria; Prischi, Filippo; Vargiu, Attilio V.; Abi-Assaf, Justin; Bavro, Vassiliy N.; Webber, Mark A.
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
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.
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.
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
| Titolo | Data di pubblicazione | Autore(i) | Rivista | Editore |
|---|---|---|---|---|
| Computational approaches for modelling multidrug efflux pumps of the resistance nodulation-cell division superfamily | 1-gen-2025 | Athar, M.; Gervasoni, S.; Malloci, G.; Ruggerone, P.; Vargiu, A. V. | - | Academic Press Inc. |
| Conformational plasticity across phylogenetic clusters of RND multidrug efflux pumps and its impact on substrate specificity | 1-gen-2025 | Lazarova, Mariya; Eicher, Thomas; Börnsen, Clara; Zeng, Hui; Athar, Mohd; Okada, Ui; Yamashita, Eiki; Spannaus, Inga M.; Borgosch, Max; Cha, Hi-jea; Vargiu, Attilio V.; Murakami, Satoshi; Diederichs, Kay; Frangakis, Achilleas S.; Pos, Klaas M. | NATURE COMMUNICATIONS | - |
| Molecular basis for multidrug efflux by an anaerobic-associated RND transporter | 1-gen-2025 | Lawrence, Ryan; Athar, Mohd; Uddin, Muhammad R.; Adams, Christopher; Sousa, Joana S.; Durrant, Oliver; Lellman, Sophie; Sutton, Lucy; Keevil, C. William; Patel, Nisha; Prosser, Christine E.; Mcmillan, David; Zgurskaya, Helen I.; Vargiu, Attilio V.; Ahdash, Zainab; Reading, Eamonn | NATURE COMMUNICATIONS | - |
| Racemic peptide assembly boosts biocatalysis | 1-gen-2025 | Mañas-Torres, Mari C.; Alletto, Paola; Adorinni, Simone; Vargiu, Attilio V.; Álvarez De Cienfuegos, Luis; Marchesan, Silvia | ORGANIC & BIOMOLECULAR CHEMISTRY | - |
| Toward the Prediction of Binding Events in Very Flexible, Allosteric, Multidomain Proteins | 1-gen-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 | - |
| Unlocking the Gates: A Novel Diagnostic Molecule for Quantifying Efflux Levels in Gram‐Positive Bacteria | 1-gen-2025 | Patil, Mrunal; Munteanu, Tatiana; Brasseur, Gaël; Ferreira, Carolina; Costa, Sofia Santos; Couto, Isabel; Athar, Mohd; Asunis, Elisa; Vargiu, Attilio Vittorio; Viveiros, Miguel; Digiorgio, Carole; Brunel, Frédéric; Raimundo, Jean‐manuel; Camplo, Michel; Siri, Olivier; Bolla, Jean‐michel | ADVANCED HEALTHCARE MATERIALS | - |
| Unraveling the Atomistic Mechanism of Electrostatic Lateral Association of Peptide β‐Sheet Structures and Its Role in Nanofiber Growth and Hydrogelation | 1-gen-2025 | Soliman, Mohamed A. N.; Khedr, Abdulwahhab; Sahota, Tarsem; Armitage, Rachel; Allan, Raymond; Laird, Katie; Allcock, Natalie; Ghuloum, Fatmah I.; Amer, Mahetab H.; Alazragi, Reem; Edwards‐gayle, Charlotte J. C.; Wychowaniec, Jacek K.; Vargiu, Attilio V.; Elsawy, Mohamed A. | SMALL | - |
| Force Fields, Quantum-Mechanical- and Molecular-Dynamics-Based Descriptors of Radiometal–Chelator Complexes | 1-gen-2024 | Öztürk, Işılay; Gervasoni, Silvia; Guccione, Camilla; Bosin, Andrea; Vargiu, Attilio Vittorio; Ruggerone, Paolo; Malloci, Giuliano | MOLECULES | - |
| Insulin amyloid fibril formation reduction by tripeptide stereoisomers | 1-gen-2024 | Rosetti, Beatrice; Kralj, Slavko; Scarel, Erica; Adorinni, Simone; Rossi, Barbara; Vargiu, Attilio V.; Garcia, Ana M.; Marchesan, Silvia | NANOSCALE | - |
| Machine Learning Integrating Protein Structure, Sequence, and Dynamics to Predict the Enzyme Activity of Bovine Enterokinase Variants | 1-gen-2024 | Venanzi, Niccolo Alberto Elia; Basciu, Andrea; Vargiu, Attilio Vittorio; Kiparissides, Alexandros; Dalby, Paul A.; Dikicioglu, Duygu | JOURNAL OF CHEMICAL INFORMATION AND MODELING | - |
| 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 | - |
| Predicting permeation of compounds across the outer membrane of P. aeruginosa using molecular descriptors | 1-gen-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 | - |
| Promising Molecular Architectures for Two-Photon Probes in the Diagnosis of α-Synuclein Aggregates | 1-gen-2024 | Porcu, Stefania; Corpino, Riccardo; Carbonaro, Carlo Maria; Ricci, Pier Carlo; Vargiu, Attilio Vittorio; Sanna, Anna Laura; Sforazzini, Giuseppe; Chiriu, Daniele | MOLECULES | - |
| Supramolecular Hydrogels and Water Channels of Differing Diameters from Dipeptide Isomers | 1-gen-2024 | Bellotto, Ottavia; Scarel, Erica; Pierri, Giovanni; Rozhin, Petr; Kralj, Slavko; Polentarutti, Maurizio; Bandiera, Antonella; Rossi, Barbara; Vargiu, Attilio V.; Tedesco, Consiglia; Marchesan, Silvia | BIOMACROMOLECULES | - |
| Functionally distinct mutations within AcrB underpin antibiotic resistance in different lifestyles | 1-gen-2023 | Trampari, Eleftheria; Prischi, Filippo; Vargiu, Attilio V.; Abi-Assaf, Justin; Bavro, Vassiliy N.; Webber, Mark A. | NPJ ANTIMICROBIALS AND RESISTANCE | - |
| 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 | - |
| 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 | - |
| 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 | - |
| 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 | - |