BASCIU, ANDREA
BASCIU, ANDREA
DIPARTIMENTO DI FISICA
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
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.
No dance, no partner! A tale of receptor flexibility in docking and virtual screening
2022-01-01 Basciu, A.; Callea, L.; Motta, S.; Bonvin, A. M. J. J.; Bonati, L.; Vargiu, A. V.
An enhanced-sampling MD-based protocol for molecular docking
2020-02-04
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.
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 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