IBD PathwaysAbout
I'm a Ph.D. computational chemist with 15+ years of experience in molecular simulation and deep quantum-mechanical expertise. I specialize at developing workflows for physics-based modeling and machine learning in support of drug discovery: both small-molecule and peptide. My expertise includes QM-based force-field parameterization, molecular dynamics, coarse-grained modeling and free-energy methods.
My foundation is electronic structure. During my Ph.D. at Michigan State I developed computational methods to model the behavior of materials under visible light irradiation, addressing foundational challenges like wave-function continuity and predicting transition probabilities at conical intersections. Over the past five years I've applied these theoretical foundations to the development of novel drug-discovery pipelines at AbbVie, Cogent Biosciences, and as a contractor. Outside of work, I build educational resources for patients with Inflammatory Bowel Disease.
What I Do
Quantum Chemistry & Simulation
Electronic structure, QM-based force-field parameterization, and molecular dynamics / free-energy methods (PySCF, AMBER, GROMACS, OpenMM).
Drug Discovery & CADD
Virtual screening, QSAR, and ADMET prediction (Schrödinger, MOE) — physics-based methods paired with machine learning to find and optimize candidates.
Protein & Peptide Design
Parameterizing non-canonical chemistry and using co-folding models (Boltz-2, EvoBind) to engineer peptides with targeted structure and function.
Materials & Energy
Coarse-grained modeling and electronic-structure methods to design materials with targeted properties for energy conversion and storage.