Kennie Merz and H. Metin Aktulga receive NIH grant

Kennie Merz, Professor of Chemistry, and H. Metin Aktulga, Assistant Professor of Computer Science and Engineering, have been awarded an NIH grant ($1.3M) titled “Modeling Transition Metal Ion Binding to Proteins”


Abstract: Transition metal (TM) ions play myriad roles in biology and are present in >30% of structures in the Protein Database (PDB), yet the accurate computational modeling of these ions is less evolved than for the “organic” framework of proteins. With the proposed advancement in modeling of TM ions important biological problems associated with TM ion homeostasis, metal center assembly, TM/drug interactions, dynamics of ligand association and product dissociation in metalloenzymes, attacking pathogens using nutritional immunity via TM sequestration near infection sites, etc. will now be able to be addressed. Through the development of robust computational

models of TMs these problems amongst others focused on TM ion biology will become as addressable as is currently possible for biological molecules lacking TM ions, thereby opening up the ability to better explore TM ion-associated health issues.

(Date Posted: 2019-09-18)