Changes in the protonation and deprotonation
of dicarboxylic acid residues in proteins play a key role in many
biological processes and pathways. I want to obtain
of the free-energy profile for the protonation−deprotonation
reaction of the dicarboxylic acids in aqueous solutions
using ab initio Car−Parrinello molecular dynamics simulations
coupled with metadynamics sampling and also with clasical MD.