Attilio Vittorio Vargiu

Publication Activity (10 Years)

Years Active: 2010-2024
Publications (10 Years): 4

Top Topics

Machine Learning

Protein Structure

Grand Challenge

Amino Acid Sequences

Top Venues

J. Chem. Inf. Model.

J. Comput. Aided Mol. Des.

Publications

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) (2024)
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) (2020)
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) (2019)
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) (2016)
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) (2011)
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)