pK(a) calculations in solution and proteins with QM/MM free energy perturbation simulations: A quantitative test of QM/MM protocols [Review]

TitlepK(a) calculations in solution and proteins with QM/MM free energy perturbation simulations: A quantitative test of QM/MM protocols [Review]
Publication TypeJournal Article
Year of Publication2005
AuthorsRiccardi, D, Schaefer, P, Cui, Q
JournalJournal of Physical Chemistry B
Volume109
Pagination17715-17733
Date PublishedSep 22
Accession Number964ZZ-0059