Protein PKA and protein-metal binding constraints of Zn(II) ions are scarce in literature and not abundantly kept in one place. It is even harder to find a list of such constants correlated with the corresponding PDB structures. Using the Protein Data Bank website, I compiled Zn(II) protein binding constraints from various articles into an excel spreadsheet where they are sourced. This process was the first part of my MQP, as these values are very valuable to have in one list which will be used in future research The second part of my MQP was to reproduce the cysteine pKa values previously calculated with the PKA17 software and to fit new parameters for obtaining tyrosine pKa values with pKa. The latter is a new project, this had not been done previously. We used the PKA17 program in Linux. The calculated protein pKa shifts were compared with the experimental values. One can employ PKA 17 with the parameter values obtained in this MQP project to predict tyrosine pKa values in many applications in science, including pharmaceuticals and physical chemistry.

• This report represents the work of one or more WPI undergraduate students submitted to the faculty as evidence of completion of a degree requirement. WPI routinely publishes these reports on its website without editorial or peer review.

Creator

• Raymond, Greggory W.

Publisher

• Worcester Polytechnic Institute

Identifier

• 21906
• E-project-050421-131415

Advisor

• Kaminski, George A.

Year

• 2021

Date created

• 2021-05-04

Resource type

• Major Qualifying Project

Major

• Chemistry

Rights statement

• In Copyright