This seminar will cover the recent advances in the design and fabrication of folding- and dynamics-based electrochemical biosensors. These devices, which are often termed electrochemical DNA (E-DNA), aptamer-based (E-AB), and peptide-based (E-PB) sensors, are fabricated via direct immobilization of a thiolated and methylene blue (MB)-modified oligonucleotide or peptide probe onto a gold electrode. Binding of an analyte to the probe changes its structure and/or flexibility, which, in turn, influences the electron transfer between the MB label and the interrogating electrode.
This talk will provide an overview of our group’s work using both standard and atypical high-performance computational chemistry modeling to elucidate atomic scale reaction mechanisms of catalytic reactions. I will introduce our toolkit of in silico methods for accurately modeling (electro)catalytic reactions in solvating environments. I will then present how in silico methods can be used for predictive insights into chemical and material design.