Candidate binding sites for allosteric inhibition of the SARS-CoV-2 main protease from the analysis of large-scale molecular dynamics simulations M Carli, G Sormani, A Rodriguez, A Laio The journal of physical chemistry letters 12 (1), 65-72, 2020 | 25 | 2020 |
DADApy: Distance-based analysis of data-manifolds in Python A Glielmo, I Macocco, D Doimo, M Carli, C Zeni, R Wild, M d’Errico, ... Patterns 3 (10), 2022 | 14 | 2022 |
Romina Wild, Maria d’Errico, Alex Rodriguez, and Alessandro Laio A Glielmo, I Macocco, D Doimo, M Carli, C Zeni Dadapy: Distance-based analysis of datamanifolds in python. Patterns 3 (10 …, 2022 | 6 | 2022 |
Statistically unbiased free energy estimates from biased simulations M Carli, A Laio Molecular Physics 119 (19-20), e1899323, 2021 | 5 | 2021 |
Nonparametric density estimation methods and applications to molecular simulations M Carli SISSA, 2022 | | 2022 |
Microscopic calculation of absorption spectra of macromolecules: An analytic approach M Carli, M Turelli, P Faccioli The Journal of Chemical Physics 150 (14), 2019 | | 2019 |