Accurate pKa Calculations in Proteins with Reactive Molecular Dynamics Provide Physical Insight Into the Electrostatic Origins of Their Values

TitleAccurate pKa Calculations in Proteins with Reactive Molecular Dynamics Provide Physical Insight Into the Electrostatic Origins of Their Values
Publication TypeJournal Article
Year of Publication2022
AuthorsZuchniarz, J, Liu, Y, Li, C, Voth, GA
JournalJ. Phys. Chem. B
Volume126
Issue38
Pagination7321–7330
Date Published09/2022
DOI10.1021/acs.jpcb.2c04899
PubMed ID36106487
PubMed Central IDPMC9528908