Author

Reid C. Van Lehn

2 papers indexed here

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#diffusion models Open access Oct 2026

Surface-Aware Generative Design of Selective Inhibitors for Protein–Membrane Adsorption

Peripheral membrane proteins (PMPs) bind membrane surfaces through interfacial binding sites (IBSs) that are critical for stable membrane association and proper orientation of catalytic active sites. Dysregulated PMP–membrane interactions can enhance catalytic activity and contribute to diseases including cancer, but m...

ByungUk Park, Reid C. Van Lehn · ChemRxiv · 0 citations

#edge computing Open access Sep 2026

Navigating Large Chemical Spaces Using Graph Theory and Integer Programming

A computational framework that integrates graph theory and integer programming to enable the efficient navigation of large chemical spaces and demonstrates the effectiveness of the proposed approach by navigating the chemical space of per- and polyfluoroalkyl substances (PFAS); this comprises approximately 15,000 molec...

U. M. Ikegwu, R. V. Van Lehn, Victor M. Zavala · Journal of Chemical Informat... · 0 citations