Candidate Binding Sites for Allosteric Inhibition of the SARS-CoV-2 Main Protease from the Analysis of Large-Scale Molecular Dynamics Simulations

por Carli, Matteo, Sormani, Giulia, Rodriguez, Alex, Laio, Alessandro
Publicado 2020

Zirconium Coordination Chemistry and Its Role in Optimizing Hydroxymate Chelation: Insights from Molecular Dynamics

por Sormani, Giulia, Korde, Aruna, Rodriguez, Alex, Denecke, Melissa, Hassanali, Ali
Publicado 2023