Coupling enhanced sampling of the apo-receptor with template-based ligand conformers selection: performance in pose prediction in the D3R Grand Challenge 4
Basciu, Andrea, Koukos, Panagiotis I., Malloci, Giuliano, Bonvin, Alexandre M. J. J., Vargiu, Attilio V.
Published in Journal of computer-aided molecular design (01.02.2020)
Published in Journal of computer-aided molecular design (01.02.2020)
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Journal Article
Molecular rationale for the impairment of the MexAB-OprM efflux pump by a single mutation in MexA
Cacciotto, Pierpaolo, Basciu, Andrea, Oliva, Francesco, Malloci, Giuliano, Zacharias, Martin, Ruggerone, Paolo, Vargiu, Attilio V.
Published in Computational and structural biotechnology journal (01.01.2022)
Published in Computational and structural biotechnology journal (01.01.2022)
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Journal Article
Tripartite efflux pumps of the RND superfamily: what did we learn from computational studies?
Athar, Mohd, Gervasoni, Silvia, Catte, Andrea, Basciu, Andrea, Malloci, Giuliano, Ruggerone, Paolo, Vargiu, Attilio Vittorio
Published in Microbiology (Society for General Microbiology) (01.03.2023)
Published in Microbiology (Society for General Microbiology) (01.03.2023)
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Journal Article
Machine Learning Integrating Protein Structure, Sequence, and Dynamics to Predict the Enzyme Activity of Bovine Enterokinase Variants
Venanzi, Niccolo Alberto Elia, Basciu, Andrea, Vargiu, Attilio Vittorio, Kiparissides, Alexandros, Dalby, Paul A., Dikicioglu, Duygu
Published in Journal of chemical information and modeling (08.04.2024)
Published in Journal of chemical information and modeling (08.04.2024)
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Journal Article
Holo-like and Druggable Protein Conformations from Enhanced Sampling of Binding Pocket Volume and Shape
Basciu, Andrea, Malloci, Giuliano, Pietrucci, Fabio, Bonvin, Alexandre M. J. J, Vargiu, Attilio V
Published in Journal of chemical information and modeling (22.04.2019)
Published in Journal of chemical information and modeling (22.04.2019)
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Journal Article
Molecular Interactions of Cephalosporins with the Deep Binding Pocket of the RND Transporter AcrB
Atzori, Alessio, Malloci, Giuliano, Prajapati, Jigneshkumar Dahyabhai, Basciu, Andrea, Bosin, Andrea, Kleinekathöfer, Ulrich, Dreier, Jürg, Vargiu, Attilio V, Ruggerone, Paolo
Published in The journal of physical chemistry. B (06.06.2019)
Published in The journal of physical chemistry. B (06.06.2019)
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Journal Article
Predicting binding events in very flexible, allosteric, multi-domain proteins
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
Published in bioRxiv (03.06.2024)
Published in bioRxiv (03.06.2024)
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Paper
Coupling enhanced sampling of the apo-receptor with template-based ligand conformers selection: Performance in pose prediction in the D3R-GC4
Basciu, Andrea, Koukos, Panagiotis I, Malloci, Giuliano, Alexandre M J J Bonvin, Vargiu, Attilio V
Published in arXiv.org (04.05.2020)
Published in arXiv.org (04.05.2020)
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