Nucleolar Essential Protein 1 (Nep1): Elucidation of Enzymatic Catalysis Mechanism by Combined Molecular Dynamics Simulation and Quantum Chemical Calculations
M. Jedrzejewski, B. Belza, I. Lewandowska, M. Sadlej, A. P. Perlinska, R. Augustyniak, T. Christian, Y.-M. Hou, M. Kalek, J. I. Sulkowska
This study elucidates the catalytic mechanism of Nep1 using molecular dynamics and quantum chemical calculations, revealing that water mediates proton transfer rather than a conserved serine residue.
bioRxiv · Mar 21, 2023 · PreprintBiophysics