Wang, L.; Fried, S. D.; Markland, T. E. J. Phys. Chem. B, 2017, 121, 9807–9815. [DOI]
Ab initio path-integration simulations enabled a detailed analysis of proton delocalization across the short strong H-bonds formed among tyrosine residues in KSI’s active site and a bound inhibitor. These simulations explained how delocalizing protons across a network of sites enable robustness to pKa changes, and can facilitate the generation of large electric fields.
