How can one calculate pKa values from first principle calculations, static or dynamics?
I have encountered some works using CPMD where people try to find pKa values from -(i) constrained Molecular Dynamics (MD) and (ii) metadynamics. These are somewhat more intricate ways, I believe. Is there any other simpler ways (theoretical/computational)? Can not we do it from simple MD? Please suggest some references as well, if possible.
Thanks in advance.