Structural dynamics of the β-coronavirus Mpro protease ligand binding sites
E. Cho, M. Rosa, R. Anjum, S. Mehmood, M. Soban, M. Mujtaba, K. Bux, S. C. Dantu, A. Pandini, J. Yin, H. Ma, A. Ramanathan, B. Islam, A. Mey, D. BHOWMIK, S. Haider
The paper compares ligand-binding sites of Mpro proteases from SARS-CoV2, SARS-CoV, and MERS-CoV using deep learning and Markov state models to assess structural dynamics and conservation.
bioRxiv · Mar 31, 2021 · PreprintBiophysics