Qualitative estimation of protein–ligand complex stability through thermal titration molecular dynamics simulations M Pavan, S Menin, D Bassani, M Sturlese, S Moro Journal of Chemical Information and Modeling 62 (22), 5715-5728, 2022 | 26 | 2022 |
Implementing a scoring function based on interaction fingerprint for Autogrow4: Protein Kinase CK1δ as a case study M Pavan, S Menin, D Bassani, M Sturlese, S Moro Frontiers in Molecular Biosciences 9, 909499, 2022 | 19 | 2022 |
Thermal titration molecular dynamics (TTMD): Not your usual post-docking refinement S Menin, M Pavan, V Salmaso, M Sturlese, S Moro International Journal of Molecular Sciences 24 (4), 3596, 2023 | 14 | 2023 |
Thermal titration molecular dynamics (TTMD): shedding light on the stability of RNA-small molecule complexes A Dodaro, M Pavan, S Menin, V Salmaso, M Sturlese, S Moro Frontiers in Molecular Biosciences 10, 1294543, 2023 | 3 | 2023 |
A comprehensive study of SARS-CoV-2 main protease (Mpro) inhibitor-resistant mutants selected in a VSV-based system F Costacurta, A Dodaro, D Bante, H Schöppe, B Sprenger, SA Moghadasi, ... bioRxiv, 2023 | 2 | 2023 |
A second life for the crystallographic structure of Berenil-dodecanucleotide complex: a computational revisitation thirty years after its publication G Novello, A Dodaro, S Menin, C Cavastracci Strascia, M Sturlese, ... Medicinal Chemistry Research, 1-9, 2024 | | 2024 |
Qualitative Estimation of Protein-Ligand Complex Stability through Thermal Titration Molecular Dynamics (TTMD) Simulations M Pavan, S Menin, D Bassani, M Sturlese, S Moro TACKLING THE COVID-19 PANDEMIC THROUGH THE COMBINATION OF ESTABLISHED AND …, 0 | | |
Sviluppo e implementazione di una scoring function basata sulle fingerprint d'interazione in protocolli computazionali per il Drug Discovery S MENIN | | |