Though transition metal ions play an essential role in many cellular processes, they are extremely toxic at high concentrations in aqueous solutions. 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 aqueous solution. We will also describe a novel cation dummy approach that includes polarization and ion-induced dipole interactions. Using the 12-6-4 model we will describe and discuss TM ion solvation, classic coordination chemistry process involving ethylenediamine (en) where we demonstrate our ability to capture the chelate effect using this approach. Finally, we will discuss the use of the 12-6-4 model to study the coordination chemistry of transition metal ions to proteins. With the 12-6-4 model in hand, we are now able to tackle a myriad of coordination chemistry problems in chemistry and biology.

Modeling transition metal ions in aqueous solution

ACS Spring 2022

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