Academic research
Three ongoing and completed projects spanning computational chemistry, biophysical modeling, and transdermal drug delivery.
Molecular Docking, Pharmacophore Modeling, and Quantum Mechanical Analysis of Methylxanthines Binding to the Adenosine Receptor
A computational investigation into how caffeine, theobromine, and theophylline interact with the adenosine receptor. Ligands were docked into the receptor active site generating five low-energy conformations ranked by binding Gibbs free energy. Quantum mechanical calculations at the B3LYP/6-31G level of theory evaluated electronic structure via HOMO and LUMO orbital mapping. Noncovalent contributions — London dispersion and electrostatic interactions — were analyzed via Coulomb's law to explain differences in receptor affinity across methylxanthines.
Understanding Kidney Filtration via Electrokinetic-Hydrodynamic Concepts — A Foundry Guided Study
A biophysical modeling study of glomerular filtration in the human kidney using electrokinetic-hydrodynamics (EKHD). The research develops a mathematical model capturing how fluid pressure and electrically driven solute transport operate across the filtration membrane in Bowman's capsule. By combining EKHD with the Renaissance Foundry Model, electrophoretic and electroosmotic transport mechanisms within the glomerulus are quantitatively described and analyzed.
Computational Analysis of Parkinson's Disease Compounds for Transdermal Delivery — Structure-Property Relationships
Building on the Cojocaru research group's promising transdermal delivery results using static permeation systems, this project applies computational chemistry to predict key physicochemical properties and reactivity of synthesized Parkinson's disease compounds. Work involves modeling structure-property relationships, evaluating molecular stability, ion pairing, and electronic distribution, and identifying structural trends that explain differences in transdermal behavior. The goal is to bridge wet lab permeation data with theoretical molecular insight to guide future compound optimization. Culminates in a formal 10–15 page report in ACS documentation style, supported by peer-reviewed literature.