Can the protonation state of histidine residues be determined from molecular dynamics simulations?
Histidine (His) residues in proteins can attain three different protonation states at normal pH. This constitutes a prominent problem when adding protons to a protein crystal structure, e.g. in order to perform molecular simulations. Typically, the His protonation is deduced from the hydrogen-bond pattern in crystal structures. Here, we study whether it is possible to detect erroneous His protonat