Date of Award
Union College Only
Bachelor of Science
Metals present in enzymes serve a variety of functions. Often they are involved in enzyme catalysis or regulation of enzymatic activity. Another interesting role metals play In enzymes is a structural one. A few enzymes depend on metals for their structural stability, such as the protein ATCase. The B chain of the protein contains a zinc ion that does not have a catalytic role and is predicted to stabilize the protein structure. The goal of this research is to model the area around the zinc In the B chain and to determine what effect the zinc has on the stability of the protein. The area will be modeled using empirical energy calculations. Empirical energy calculations require the partial charges for the zinc and the surrounding cysteine residues. Thus, before the modeling can begin, the partial charges must be determined. The partial charges are being found using MNDO in the program AMPAC. MNDO charges are found using a Mulliken population analysis. Since Mulliken charges are not considered to be accurate the MNDO charges will be converted to ab initio charges using a method describe by Merz. After the charges are found, molecular dynamics computations can be done.
Dietrich, Michelle L., "The Charge of the Zinc Ion in ATCase and its Effect on Tertiary Structure" (1994). Honors Theses. 2042.