Molecular transport is key in drug development, especially for oral delivery, which is preferred for its convenience. However, oral bioavailability is often lower than intravenous methods due to barriers in the gastrointestinal tract. Our recent findings indicate that hydrophobic modifications, such as methylation, can enhance diffusivity in semi-dilute polymer solutions. This research aims to optimize the mucosal microenvironment and the interfacial property of the drug molecules to improve permeation. We aim to study methylated, fluorescent drug molecules to improve transport across the gastrointestinal mucosal layer. By manipulating these factors, we hope to enhance the transport of orally administered drugs, improving bioavailability, reducing costs, and increasing patient compliance.

The impact of methyl or hydrophobic groups on drug molecules has gained significant attention in medicinal chemistry over the past decade, often referred to as the "magic methyl effect" or "magic bullet effect."  Recent studies have shown that targeted methylation can enhance the properties of drugs, such as binding affinity and biological activity. Our research uses molecular dynamics simulations to analyze these effects, highlighting the importance of conformational changes and the specific positioning of methyl groups. Moreover, the effect is position-specific, allowing us to identify optimal methylation sites for potency enhancement. This research provides guidance on effectively adding methyl groups to drug molecules, with important implications for healthcare and pharmaceuticals.

This project aims to develop a clear understanding of the size of metal nanoparticles in liquid solutions using a process called digestive ripening (DR). We want to extend this understanding from noble metals like gold, silver, and platinum to include other metal and metal oxide nanoparticles, such as iron and zinc. We'll examine how various factors interact at different scales. The focus is on creating a simple model for how noble metals form, considering important factors such as coating agents (like Thiol and Amine), the length of alkane chains, and types of binding sites (such as monodentate, bidentate, and tridentate). We will also look at different solvents, aging times, and more. All of this will be illustrated in a phase diagram. For the past twenty years, researchers have tested the DR method in many systems, but it has not yet been successfully used for regular metal oxides. We also plan to create a standard protocol for working with metal and metal oxide nanoparticles.