Role of protonation states in stability of molecular dynamics simulations of high-resolution membrane protein structures
J. Lasham, A. Djurabekova, V. Zickermann, J. Vonck, V. Sharma
This study shows that using pre-determined protonation states in MD simulations improves structural accuracy for membrane proteins, highlighting the importance of protonation state calculations before simulations.
bioRxiv · Aug 24, 2023Biophysics