Andrea Basciu
Andrea Basciu
Post-Doctoral Researcher, University of Cagliari
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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
An enhanced-sampling MD-based protocol for molecular docking
A Basciu
UniversitÓ degli Studi di Cagliari, 2020
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
A new protocol to improve the predictive power of molecular docking
A Basciu, F Pietrucci, A Bonvin, AV Vargiu
European Biophysics Journal 46 (1), 207, 2017
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