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PORTFOLIO

An Experiment-Informed HDP-HMM to Analyze Surface-Immobilized smFRET Data
BayesFRET is a Python GUI app for my M.S. thesis implementing a nonparametric Bayesian method to estimate the conformational dynamics of intrinsically-disordered molecules (ex. enzymes, Holliday junctions). Specifically, an experiment-informed HDP-HMM estimates the number and behavior of distinct conformational states of the observed molecule that went through a surface-immobilized smFRET experiment. This was originally a Ph.D.-level NSF project that became my thesis for an M.S. in Scientific Computing.
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Data: Experimental (real) or synthetic (generated) time-binned photon intensities and experiment parameters of the observed molecule. Prior distributions optional.
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Method: 4 Markov Chain Monte Carlo (MCMC) simulations on an experiment-informed Hierarchical Dirichlet Process-Hidden Markov Model (HDP-HMM).
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Results: A folder of graphs (PNG) and numerical data (Pickle, TXT files) of simulation history and convergence.
For example, an enzyme usually has at least 2 conformational states (open for business, closed for processing), but we don't know the number of states by default. The graph example below is the estimated behavior of a Holliday junction.
Original work and MATLAB app were made by Sgouralis et al. This GUI enhances and expands capabilities from the original work, taking initiative to increase efficiency fivefold and the number of MCMC simulations from 1 to 4.
Disclaimer: The BayesFRET GPT did not provide any useful output for the final version of the thesis. It was strictly useful for brainstorming.
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Thesis
GPT
Based On

CHS HDF5 Converter for Coastal and Hydraulics Lab
A Python GUI for a USACE internship project to restructure data from custom HDF5 files into a table (CSV) format for easy reading and access. Translated MATLAB app to a Python app using PySide6 for the GUI and multiprocessing to process files. For small datasets, users can also view, filter, and graph data with the Data Viewer tab. Filtered datasets can also be exported. The program only accepts HDF5 files from the Coastal Hazards Systems (CHS) database here.
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