MCM Molecular and Cellular Modeling

Molecular and Cellular Modeling
HITS gGmbH (formerly EML Research gGmbH), Heidelberg

Scripts for pKa calculations with UHBD

To perform pKa calculations with the UHBD program as described in:

Raquet,X.,Lounnas,V., Lamotte-Brasseur,J., Frere,J.M. and Wade,R.C.
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)

and

Demchuk,E. and Wade,R.C.
Improving the Continuum Dielectric Approach to Calculating pKas of Ionizable Groups in Proteins
J. Phys. Chem. (1996) 100, 17373-17387.
(Parameters and protocol for improving accuracy)

you can obtain our scripts and parameter sets by sending an e-mail to :

Our email addresses have the following structure:Firstname.Lastname@eml-r.villa-bosch.de

(You will also need to have the UHBD program; our scripts and parameter files are modifications of those distributed with the UHBD program.)

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