With this erratum,
we present
a correction to the equation for the calculation of a pKa from a PMF (eq 9 in the original publication)[1]where w(r) is the free energy from the PMF, and
β is the product of
the simulation temperature and the Boltzmann constant. The integral
is calculated from zero to the transition state, as denoted by †. C0 is the standard state concentration whose
value is 1 molecule/1660 Å3 and results from the entropic
freedom that is gained by the proton when it dissociates from the
acid.[2,3] The pKa was
calculated correctly in the original publication; this correction
does not influence the results presented therein.[1]