Unexpected single ligand occupancy and negative cooperativity in the SARS-CoV-2 Main protease

<p>This directory contains files for the project:<br> Unexpected single ligand occupancy and negative cooperativity in the SARS-CoV-2 Main protease<br> Authors: &nbsp; &nbsp; Simone Albani, Elisa Costanzi, Gia Linh Hoang, Maria Kuzikov, Marcus Frings, Narjes Ansari, Nicola Demitri, The Toan Nguyen, Valerio Rizzi, J&ouml;rg Bernhard Schulz, Carsten Bolm, Andrea Zaliani, Paolo Carloni, Paola Storici, Giulia Rossetti&nbsp;<br> Preprint DOI:10.26434/chemrxiv-2023-n1x1n</p> <p>Three sets of simulations were performed. This directory contains input files for simulations of three systems,<br> and link to scripts for water analysis.</p>