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
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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
References
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