TCB Seminar

Modeling Transition Metal Ions: Solvation to the Chelate Effect

Professor Kenneth Merz Jr.
Director of the Institute for Cyber Enabled Research (iCER) and the Joseph Zichis Chair in Chemistry
Michigan State University
East Lansing, MI

Monday, October 22, 2018
3:00 pm
3269 Beckman Institute

Abstract

Though transition metal ions play an essential role in many cellular processes, they are extremely toxic at high concentrations. Biological metal ion homeostasis maintains the intracellular concentrations of these metal ions through a number of metal sensor proteins that regulate the expression of genes that encode specific transition metal efflux and sequestration proteins. To tackle this class of problem we have had to develop novel computational tools and approaches. In particular, we will briefly discuss the history of classical modeling of TM ions and will highlight the 12-6-4 modification to the classic Lennard-Jones (12-6) potential that allows us to accurately model TM ions in condensed phases. Using the 12-6-4 model we will describe and discuss TM ion solvation, classic coordination chemistry process involving ethylenediamine (en) and we demonstrate our ability to capture the chelate effect using this approach. With the 12-6-4 model in hand we are now able to tackle a myriad of coordination chemistry problems in chemistry and biology.