Unexpected single ligand occupancy and negative cooperativity in the SARS-CoV-2 Main protease
Simone Albani, Elisa Costanzi, Gia Linh Hoang, Maria Kuzikov, Marcus Frings, Narjes Ansari, Nicola Demitri, Toan T. Nguyen, Valerio Rizzi, Jörg Bernhard Schulz, Carsten Bolm, Andrea Zaliani, Paolo Carloni, Paola Storici, Giulia Rossetti · Zenodo (CERN European Organization for Nuclear Research) · 2023
This directory contains files for the project: Unexpected single ligand occupancy and negative cooperativity in the SARS-CoV-2 Main protease Authors: Simone Albani, Elisa Costanzi, Gia Linh Hoang, Maria Kuzikov, Marcus Frings, Narjes Ansari, Nicola Demitri, The Toan Nguyen, Valerio Rizzi, Jörg Bernhard Schulz, Carsten Bolm, Andrea Zaliani, Paolo Carloni, Paola Storici, Giulia Rossetti Preprint DOI:10.26434/chemrxiv-2023-n1x1n Three sets of simulations were performed. This directory contains input files for simulations of three systems, and link to scripts for water analysis.