Protonation state of proteins in crystals (CpHMD simulations)

Input files to run simulations for:

"What is the protonation state of proteins in crystals: insights from constant pH molecular dynamics simulations"

by Noora Aho*†, Gerrit Groenhof*, and Pavel Buslaev* (manuscript submitted in August 2024)

*Nanoscience Center and Department of Chemistry, University of Jyväskylä, Finland

†Theoretical Physics and Center for Biophysics, Saarland University, Germany