Giuseppe Deganutti

Publication Activity (10 Years)

Years Active: 2016-2024
Publications (10 Years): 9

Top Topics

Molecular Dynamics

Data Generation

Scientific Data

Protein Folding

Top Venues

J. Chem. Inf. Model.

J. Comput. Aided Mol. Des.

Comput. Biol. Medicine

Comput. Biol. Chem.

Publications

Satyabrata Majumder, Giuseppe Deganutti, Ludovico Pipitò, Dwaipayan Chaudhuri, Joyeeta Datta, Kalyan Giri
Computational Insights into the Conformational Dynamics of HIV-1 Vpr in a Lipid Bilayer for Ion Channel Modeling. J. Chem. Inf. Model. 64 (8) (2024)
Ludovico Pipitò, Thomas Arron Illingworth, Giuseppe Deganutti
Targeting hPKM2 in cancer: A bio isosteric approach for ligand design. Comput. Biol. Medicine 158 (2023)
Satyabrata Majumder, Giuseppe Deganutti, Ludovico Pipitò, Dwaipayan Chaudhuri, Joyeeta Datta, Kalyan Giri
design and optimization of novel potential inhibitors of HIV-1 Nef protein. Comput. Biol. Chem. 104 (2023)
Giuseppe Deganutti, Kerry Barkan, Graham Ladds, Christopher A. Reynolds
Multisite Model of Allosterism for the Adenosine A1 Receptor. J. Chem. Inf. Model. 61 (4) (2021)
Giuseppe Deganutti, Filippo Prischi, Christopher A. Reynolds
Supervised molecular dynamics for exploring the druggability of the SARS-CoV-2 spike protein. J. Comput. Aided Mol. Des. 35 (2) (2021)
Giuseppe Deganutti, Stefano Moro, Christopher A. Reynolds
A Supervised Molecular Dynamics Approach to Unbiased Ligand-Protein Unbinding. J. Chem. Inf. Model. 60 (3) (2020)
Silvia Atanasio, Giuseppe Deganutti, Christopher A. Reynolds
Addressing free fatty acid receptor 1 (FFAR1) activation using supervised molecular dynamics. J. Comput. Aided Mol. Des. 34 (11) (2020)
Enrico Margiotta, Giuseppe Deganutti, Stefano Moro
Could the presence of sodium ion influence the accuracy and precision of the ligand-posing in the human A2A adenosine receptor orthosteric binding site using a molecular docking approach? Insights from Dockbench. J. Comput. Aided Mol. Des. 32 (12) (2018)
Alberto Cuzzolin, Mattia Sturlese, Giuseppe Deganutti, Veronica Salmaso, Davide Sabbadin, Antonella Ciancetta, Stefano Moro
Deciphering the Complexity of Ligand-Protein Recognition Pathways Using Supervised Molecular Dynamics (SuMD) Simulations. J. Chem. Inf. Model. 56 (4) (2016)