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ORCIDAttilio Vittorio Vargiu
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2020 – today
- 2024
[j6]Niccolo Alberto Elia Venanzi
, Andrea Basciu, Attilio Vittorio Vargiu, Alexandros Kiparissides, Paul A. Dalby, Duygu Dikicioglu:
Machine Learning Integrating Protein Structure, Sequence, and Dynamics to Predict the Enzyme Activity of Bovine Enterokinase Variants. J. Chem. Inf. Model. 64(7): 2681-2694 (2024)- 2020
- [j5]Andrea Basciu, Panagiotis I. Koukos, Giuliano Malloci, Alexandre M. J. J. Bonvin, Attilio Vittorio Vargiu:
Coupling enhanced sampling of the apo-receptor with template-based ligand conformers selection: performance in pose prediction in the D3R Grand Challenge 4. J. Comput. Aided Mol. Des. 34(2): 149-162 (2020)
2010 – 2019
- 2019
- [j4]Andrea Basciu, Giuliano Malloci, Fabio Pietrucci, Alexandre M. J. J. Bonvin, Attilio Vittorio Vargiu:
Holo-like and Druggable Protein Conformations from Enhanced Sampling of Binding Pocket Volume and Shape. J. Chem. Inf. Model. 59(4): 1515-1528 (2019) - 2016
- [j3]Giuliano Malloci, Giovanni Serra, Andrea Bosin, Attilio Vittorio Vargiu:
Extracting Conformational Ensembles of Small Molecules from Molecular Dynamics Simulations: Ampicillin as a Test Case. Comput. 4(1): 5 (2016) - 2011
- [j2]Xevi Biarnés, Salvatore Bongarzone, Attilio Vittorio Vargiu, Paolo Carloni, Paolo Ruggerone:
Molecular motions in drug design: the coming age of the metadynamics method. J. Comput. Aided Mol. Des. 25(5): 395-402 (2011) - 2010
- [j1]Robert Schulz, Attilio Vittorio Vargiu, Francesca Collu, Ulrich Kleinekathöfer, Paolo Ruggerone:
Functional Rotation of the Transporter AcrB: Insights into Drug Extrusion from Simulations. PLoS Comput. Biol. 6(6) (2010)
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