Sfoglia per Autore
Native or Non-Native Protein-Protein Docking Models? Molecular Dynamics to the Rescue
2021-01-01 Jandova, Z.; Vargiu, A. V.; Bonvin, A. M. J.
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
Heterochirality and Halogenation Control Phe-Phe Hierarchical Assembly
2020-01-01 Kralj, S.; Bellotto, O.; Parisi, E.; Garcia, A. M.; Iglesias, D.; Semeraro, S.; Deganutti, C.; D'Andrea, P.; Vargiu, A. V.; Geremia, S.; De Zorzi, R.; Marchesan, S.
Cryo-EM structure and molecular dynamics analysis of the fluoroquinolone resistant mutant of the AcrB transporter from salmonella
2020-01-01 Johnson, R. M.; Fais, C.; Parmar, M.; Cheruvara, H.; Marshall, R. L.; Hesketh, S. J.; Feasey, M. C.; Ruggerone, P.; Vargiu, A. V.; Postis, V. L. G.; Muench, S. P.; Bavro, V. N.
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.
Self-Assembling l-d-l -Tripeptides Dance the Twist
2020-01-01 Cringoli, M. C.; Bellotto, O.; De Zorzi, R.; Vargiu, A. V.; Marchesan, S.
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.
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.
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.
Molecular basis for the different interactions of congeneric substrates with the polyspecific transporter AcrB
2019-01-01 Malvacio, Ivana; Rosa, Buonfiglio; Noemi, D'Atanasio; Serra, Giovanni; Bosin, Andrea; Francesco Paolo Di Giorgio, ; Ruggerone, Paolo; Rosella, Ombrato; Vargiu, ATTILIO VITTORIO
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
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.
Relevance of Ebola virus VP35 homo-dimerization on the type I interferon cascade inhibition
2019-01-01 Di Palma, Francesco; Daino, Gian Luca; Ramaswamy, Venkata Krishnan; Corona, Angela; Frau, Aldo; Fanunza, Elisa; Vargiu, Attilio V; Tramontano, Enzo; Ruggerone, Paolo
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
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.
Insights into Ebola VP35 oligomerization from molecular simulations
2018-01-01 DI PALMA, Francesco; Ramaswamy, VENKATA KRISHNAN; Daino, Gianluca; Frau, Aldo; Corona, Angela; Zinzula, Luca; Tramontano, Enzo; Ruggerone, Paolo; Vargiu, ATTILIO VITTORIO
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
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
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
| Titolo | Data di pubblicazione | Autore(i) | Rivista | Editore |
|---|---|---|---|---|
| Native or Non-Native Protein-Protein Docking Models? Molecular Dynamics to the Rescue | 1-gen-2021 | Jandova, Z.; Vargiu, A. V.; Bonvin, A. M. J. | JOURNAL OF CHEMICAL THEORY AND COMPUTATION | - |
| 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 | - |
| Heterochirality and Halogenation Control Phe-Phe Hierarchical Assembly | 1-gen-2020 | Kralj, S.; Bellotto, O.; Parisi, E.; Garcia, A. M.; Iglesias, D.; Semeraro, S.; Deganutti, C.; D'Andrea, P.; Vargiu, A. V.; Geremia, S.; De Zorzi, R.; Marchesan, S. | ACS NANO | - |
| Cryo-EM structure and molecular dynamics analysis of the fluoroquinolone resistant mutant of the AcrB transporter from salmonella | 1-gen-2020 | Johnson, R. M.; Fais, C.; Parmar, M.; Cheruvara, H.; Marshall, R. L.; Hesketh, S. J.; Feasey, M. C.; Ruggerone, P.; Vargiu, A. V.; Postis, V. L. G.; Muench, S. P.; Bavro, V. N. | MICROORGANISMS | - |
| 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 | - |
| Self-Assembling l-d-l -Tripeptides Dance the Twist | 1-gen-2020 | Cringoli, M. C.; Bellotto, O.; De Zorzi, R.; Vargiu, A. V.; Marchesan, S. | SYNLETT | - |
| 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 | - |
| 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 | - |
| 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 | - |
| Molecular basis for the different interactions of congeneric substrates with the polyspecific transporter AcrB | 1-gen-2019 | Malvacio, Ivana; Rosa, Buonfiglio; Noemi, D'Atanasio; Serra, Giovanni; Bosin, Andrea; Francesco Paolo Di Giorgio, ; Ruggerone, Paolo; Rosella, Ombrato; Vargiu, ATTILIO VITTORIO | BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES | - |
| 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 | - |
| 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 | - |
| Relevance of Ebola virus VP35 homo-dimerization on the type I interferon cascade inhibition | 1-gen-2019 | Di Palma, Francesco; Daino, Gian Luca; Ramaswamy, Venkata Krishnan; Corona, Angela; Frau, Aldo; Fanunza, Elisa; Vargiu, Attilio V; Tramontano, Enzo; Ruggerone, Paolo | ANTIVIRAL CHEMISTRY & CHEMOTHERAPY | - |
| 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 | - |
| 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 |
| Insights into Ebola VP35 oligomerization from molecular simulations | 1-gen-2018 | DI PALMA, Francesco; Ramaswamy, VENKATA KRISHNAN; Daino, Gianluca; Frau, Aldo; Corona, Angela; Zinzula, Luca; Tramontano, Enzo; Ruggerone, Paolo; Vargiu, ATTILIO VITTORIO | ABSTRACTS OF PAPERS - AMERICAN CHEMICAL SOCIETY | AMER CHEMICAL SOC |
| 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 | - |
| 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 | - |
| 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 | - |
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