BiophysicsbioRxiv
Role of protonation states in stability of molecular dynamics simulations of high-resolution membrane protein structures
J. Lasham, A. Djurabekova, V. Zickermann…·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.
DOI 10.1021/acs.jpcb.3c07421