Chemistry Colloquium: Dr. Rajeev Prabhakar

The Department of Chemistry will host Professor Rajeev Prabhakar, Department of Chemistry, University of Miami, for its colloquium. The talk is titled, “Development of Catalysts, Drugs and Biomaterials: Insights from Theoretical Studies”

Abstract: Theoretical and computational techniques have  been extensively used to study complex processes that are required in a wide range of biological, biotechnological and industrial applications. We have applied these techniques to systematically investigate the effects of the ligand environment, metal ion(s), second coordination shell residues, hydrogen bonding networks and protein environment on the mechanisms and energetics of a wide range of mono- and binuclear metal center containing enzymes such as insulin degrading enzyme (IDE), neprilysin (NEP), Streptomyces griseus aminopeptidase (SgAP) and glycerophosphodiesterase (GpdQ) and their metal [Co(II), Fe(II), Cu(II), Zn(II), and Zr(IV)] containing synthetic analogues (peptides and metal complexes). Our results have elucidated individual contributions made by distinct chemical factors in the enormous rate-accelerations provided by these enzymes. Additionally, they have provided critical insights for the designing of their synthetic analogues. Furthermore, mechanisms of small drug like molecules for Alzheimer’s disease and antimicrobial peptides (AMPs) have been investigated.

Self-assembling, bio-inspired fibrous materials that span the nano-to-meso scales provide an exciting opportunity to reinterpret the building blocks used to engineer devices with desired physico-chemical and biomimetic properties. Peptides are capable of forming a rich variety of materials under diverse conditions. We have created structures of varying length and morphologies and computed their mechanical properties such as Young’s modulus and ultimate tensile strength. It was found that these fibrils possess mechanical properties comparable to the most robust natural polymers (spider silk) and in some cases are comparable to the strongest known materials, such as steel. Due to their mechanical rigidity, strength, and elasticity, biomaterials formed by amyloid fibrils can be used for novel Bio-Nano-Med applications.