|Molecular and Cellular Modeling
|Scripts for pKa calculations with UHBD|
To perform pKa calculations with the UHBD program as described in:
pKa Calculations for Class A Beta-lactamases: Methodological and Mechanistic Implications
Biophys. J. (1997) 73, 2416-2426.
(Modified solution to the multiple titration site problem for large proteins)
Demchuk,E. and Wade,R.C.
(You will also need to have the UHBD program; our scripts and parameter files are modifications of those distributed with the UHBD program.)