Chemical Physics Letters, Vol.341, No.3-4, 387-392, 2001
Application of an integrated MOZYME plus DFT method to pKa calculations for proteins
We propose an integrated MOZYME + DFT method for calculation of the pKa values of ionizable residues in a protein. The method is applied to two protein systems, bacteriorhodopsin (bR) and ribonuclease T1. It is shown that the present method reproduces the experimental pKa values of several targeted residues better than other conventional methods. Thus, it is available for pKa calculation for large molecular systems.