Attilio Vittorio Vargiu

According to our database, Attilio Vittorio Vargiu authored at least 6 papers between 2010 and 2024.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of five.

2024

Machine Learning Integrating Protein Structure, Sequence, and Dynamics to Predict the Enzyme Activity of Bovine Enterokinase Variants.

Niccolo Alberto Elia Venanzi, Andrea Basciu, Attilio Vittorio Vargiu, Alexandros Kiparissides, Paul A. Dalby, Duygu Dikicioglu

J. Chem. Inf. Model., 2024

2020

Coupling enhanced sampling of the apo-receptor with template-based ligand conformers selection: performance in pose prediction in the D3R Grand Challenge 4.

Andrea Basciu, Panagiotis I. Koukos, Giuliano Malloci, Alexandre M. J. J. Bonvin, Attilio Vittorio Vargiu

J. Comput. Aided Mol. Des., 2020

2019

Holo-like and Druggable Protein Conformations from Enhanced Sampling of Binding Pocket Volume and Shape.

Andrea Basciu, Giuliano Malloci, Fabio Pietrucci, Alexandre M. J. J. Bonvin, Attilio Vittorio Vargiu

J. Chem. Inf. Model., 2019

2016

Extracting Conformational Ensembles of Small Molecules from Molecular Dynamics Simulations: Ampicillin as a Test Case.

Giuliano Malloci, Giovanni Serra, Andrea Bosin, Attilio Vittorio Vargiu

Comput., 2016

2011

Molecular motions in drug design: the coming age of the metadynamics method.

Xevi Biarnés, Salvatore Bongarzone, Attilio Vittorio Vargiu, Paolo Carloni, Paolo Ruggerone

J. Comput. Aided Mol. Des., 2011

2010

Functional Rotation of the Transporter AcrB: Insights into Drug Extrusion from Simulations.

Robert Schulz, Attilio Vittorio Vargiu, Francesca Collu, Ulrich Kleinekathöfer, Paolo Ruggerone

PLoS Comput. Biol., 2010