Andrea Basciu
Andrea Basciu
Physicist, Machine Learning Engineer @ WAY4WARD srl & GEA space sro
Verified email at - Homepage
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Holo-like and druggable protein conformations from enhanced sampling of binding pocket volume and shape
A Basciu, G Malloci, F Pietrucci, AMJJ Bonvin, AV Vargiu
Journal of Chemical Information and Modeling 59 (4), 1515-1528, 2019
Molecular interactions of cephalosporins with the deep binding pocket of the RND transporter AcrB
A Atzori, G Malloci, JD Prajapati, A Basciu, A Bosin, U Kleinekathöfer, ...
The Journal of Physical Chemistry B 123 (22), 4625-4635, 2019
Coupling enhanced sampling of the apo-receptor with template-based ligand conformers selection: performance in pose prediction in the D3R Grand Challenge 4
A Basciu, PI Koukos, G Malloci, AMJJ Bonvin, AV Vargiu
Journal of Computer-Aided Molecular Design 34 (2), 149-162, 2020
Tripartite efflux pumps of the RND superfamily: what did we learn from computational studies?
M Athar, S Gervasoni, A Catte, A Basciu, G Malloci, P Ruggerone, ...
Microbiology 169 (3), 001307, 2023
No dance, no partner! A tale of receptor flexibility in docking and virtual screening
A Basciu, L Callea, S Motta, AMJJ Bonvin, L Bonati, AV Vargiu
Annual Reports in Medicinal Chemistry 59, 43-97, 2022
Molecular rationale for the impairment of the MexAB-OprM efflux pump by a single mutation in MexA
P Cacciotto, A Basciu, F Oliva, G Malloci, M Zacharias, P Ruggerone, ...
Computational and Structural Biotechnology Journal 20, 252-260, 2022
An enhanced-sampling MD-based protocol for molecular docking
A Basciu, G Malloci, F Pietrucci, AMJJ Bonvin, AV Vargiu
bioRxiv, 434092, 2018
Machine learning integrating protein structure, sequence, and dynamics to predict the enzyme activity of bovine enterokinase variants
NAE Venanzi, A Basciu, AV Vargiu, A Kiparissides, PA Dalby, ...
Journal of Chemical Information and Modeling 64 (7), 2681-2694, 2024
A new protocol to improve the predictive power of molecular docking
A Basciu, F Pietrucci, A Bonvin, AV Vargiu
European Biophysics Journal 46 (1), 2017
Predicting binding events in very flexible, allosteric, multi-domain proteins
A Basciu, M Athar, H Kurt, C Neville, G Malloci, F Muredda, A Bosin, ...
bioRxiv, 2024.06. 02.597018, 2024
In Silico Generation of Holo-Like Conformations of Very Flexible Allosteric Proteins Bearing Multiple Binding Sites
A Basciu, AV Vargiu, G Malloci, P Ruggerone, AM Bonvin
Biophysical Journal 120 (3), 115a-116a, 2021
EDES: A Protocol to Generate Holo-Like and Druggable Protein Conformations Starting from the APO Structure
A Basciu, G Malloci, P Koukos, F Pietrucci, AMJJ Bonvin, AV Vargiu
Biophysical Journal 118 (3), 44a, 2020
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