My passion is transforming novel computational chemistry research into production software that reliably yields biological insights. I work at the nexus of structural biology, genomics, high performance computing, and clinical medicine.
I maintain Vanderbilt’s Personal Structural Biology Pipeline. Every week, this suite of applications launches hundreds of parallel jobs to analyze sets of missense variants sequenced from Undiagnosed Disease Network (UDN) patients. For each amino acid variant, 3D structural models are automatically selected, ΔΔGfolding calculations and spatial dispersion (PathProx) analyses are performed, and results are summarized in html. Predictions of digenic metabolic pathway disruptions (DiGiPred) are also presented.
2020 improvements included integration of Rosetta ΔΔG Cartesian protocols, AlphaFold models, and containerization to ease installation at our growing family of partner Universities.