Control of Reaction Outcome by Iron Oxygenases

Enzymes that use iron cofactors to activate molecular oxygen for hydroxylation, halogenation, desaturation, epoxidation, fragmentation, and peroxidation of unactivated carbon centers must guide their very reactive intermediates down preferred reaction paths to their specific outcomes. Our growing understanding of the general and enzyme-specific control strategies used by these enzymes has enabled the development of new catalytic capabilities and provided a roadmap for deployment of these enzymes in biocatalysis.

Statistical Estimates of Molecular Biophysics Descriptors of Nanoparticle Protein Coronas

Abstract: A nanoparticle (NP) entering the human body results in the formation of a nano-bio interface in which a variety of proteins play a major role, forming a nanoparticle protein corona (NPC). Recently, studies of the NPC’s biophysical properties have become a major area of research. It is important to understand, characterize and model the biophysical properties and the molecular interactions related to NPCs in biological environments. Understanding these processes should be achieved at a detailed atomic level, however, molecular studies of NPC models are lacking.

Computational Methods in Drug Discovery: From Molecular Modeling To Library Design

Abstract: Advancements in computational methods have significantly impacted the field of drug discovery by enabling the exploration of complex molecular interactions and the design of diverse chemical libraries. This dissertation presents a study into various computational approaches aimed at enhancing the efficiency and efficacy of early stage drug discovery. Firstly, we investigate changes in the binding pocket of the L99A variant of T4 lysozyme upon binding of a congeneric series of ligands.