Impact of Mutations on Charge Transfer in DNA-Binding Proteins Containing Iron-Sulfur Clusters

Ruijie Darius Teo, Shodor Education Foundation, Inc.

Usage Details

Iron-sulfur clusters exist in a variety of proteins, including DNA-binding proteins like DNA primase and mutY DNA glycosylase. Due to their redox activities, these clusters participate in charge transfer. However, as tyrosine-to-cysteine mutations like Y345C in primase and Y179C in mutY are up-regulated in cancer, the aim of this project is to investigate how this type of mutation impacts protein-DNA charge transfer, DNA repair, and redox signaling. Molecular dynamics simulations and electronic structure calculations will be performed to fulfill this aim. A robust ab initio method will also be developed to calculate iron-sulfur cluster electronic couplings, a crucial parameter required to define charge transfer rates.