Louis Groff
Computational Chemist (Computational chemistry; Metabolomic chemistry; Physical chemistry; Statistics; Cheminformatics and quantitative structure-activity relationships; Bioinformatics and computational biology; Digital curation and preservation; Nonlinear optics and spectroscopy)
Atlanta, GA
Ph.D. computational chemist working to advance xenobiotic in silico metabolism simulations (MetSim), new approach methodologies (NAMs), non-targeted LCMS metabolite identification (MetID) technologies, and Generalized Read-Across (RAx) methodologies for supplementing toxicological data gaps via Python API-based methods. Database skills include MongoDB for unstructured database storage of MetSim in silico predictions and MySQL for harmonisation of MetSim work into existing relational databases within EPA. Experienced with machine-readable molecular representation formats using RDKit including SDF, InChI, molfile, and SMILES. Additionally collaborating to advance Non-Targeted Analysis (NTA) methods on gas and liquid chromatography-based high-resolution mass spectrometry (HRMS) datasets for implementation in risk-based contexts using advanced statistical data analysis and machine learning techniques in both R and Python.
Past experiences include nine years of expertise in home-building instrumentation for ultrafast laser spectroscopy experiments, including RS232/GPIB hardware control/automation, TTL synchronization, and data acquisition/analysis in LabVIEW, Imaging modalities such as atomic force microscopy (AFM) and single-molecule fluorescence microscopy, Markov Chain Monte Carlo simulations of energy transport using Poisson statistics in MATLAB, as well as steady-state and ultrafast laser-based spectroscopic techniques.
Publications
- Multiple Energy Transfer Dynamics in Blended Conjugated Polymer Nanoparticles, http://pubs.acs.org/doi/abs/10.1021/jp508147r
- Semi-Quantitative Non-Targeted Analysis as a Rapid Risk Prioritization Tool: A Proof of Concept Using Activated Carbon Drinking Water Filters
- Conjugated Polymer Nanoparticles Incorporating Antifade Additives for Improved Brightness and Photostability, http://pubs.acs.org/doi/abs/10.1021/jp3086254
- Measurement of Exciton Transport in Conjugated Polymer Nanoparticles, http://pubs.acs.org/doi/abs/10.1021/jp407065h
- Spectroscopic Investigations of Enzyme Dynamics, Heat Flow, and Charge Transport from Femtosecond to Millisecond Time Scales
- Probing Exciton Transport in Conjugated Polymer Nanoparticles
- Allostery and Ultrafast Heat Flow Dynamics of Methemoglobin
- Effect of Swelling on Multiple Energy Transfer in Conjugated Polymer Nanoparticles, http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.7b00892
- Photoactivation and Saturated Emission in Blended Conjugated Polymer Nanoparticles, http://pubs.acs.org/doi/abs/10.1021/la402767j
- Picosecond Time-Resolved Studies of Multiple Energy Transfer in Conjugated Polymer Nanoparticles
- Uncertainty estimation strategies for quantitative non-targeted analysis, https://doi.org/10.1007/s00216-022-04118-z
- EPA’s Research Initiatives on Non-Targeted Analyses of Environmental Chemicals
- Nanoscopy of Single Charge Carrier Jumps in a Conjugated Polymer Nanoparticle, https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.7b10934
- Findings from EPA's Non-Targeted Analysis Collaborative Trial (ENTACT)
- Quantitative non-targeted analysis: Bridging the gap between contaminant discovery and risk characterization, https://doi.org/10.1016/j.envint.2021.107011
- MetSim: Integrated Programmatic Access and Pathway Management for Xenobiotic Metabolism Simulators, https://pubs.acs.org/doi/full/10.1021/acs.chemrestox.3c00398
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Co-workers & collaborators
- AW
Antony Williams
- JG
Jarod Grossman
- IS
Imran Shah
- AC
Alex Chao
- SN
Seth Newton
- GP
Grace Patlewicz