Speaker:
Title:
Dynamic Charge Distribution as a Key Driver of Catalytic Reactivity in an Artificial Enzyme
Abstract:
Miniature artificial enzymes provide a platform to extract design principles and probe reactivity. In this work we investigate how the electronic environment influences enzyme reactivity through classical and ab initio molecular dynamics simulations, supervised machine learning, and statistical analysis on a series of mimochrome systems. Through a computational approach, we identify key differences in charge distribution and reactivity between mimochromes, and critical residues that influence charge distribution dynamics and reactivity.