The Database Infrastructure for Mass Spectrometry (DIMSpec) project
Data hub and data tool repository related to the NIST PFAS Program.
Data of PFAS-related lawsuits used to produce the May 23, 2022 Bloomberg Law story, "Companies Face Billions in Damages as PFAS Lawsuits Flood Courts"
US drinking water quality data by ZIP code: EPA violations, typed lead/copper evidence, PFAS, radon, flood risk, and Home Safety Scores for 42,679 ZIPs. 66 federal/state sources. Updated weekly. CC BY 4.0.
Data-driven discovery of linear molecular probes with optimal selective affinity for PFAS in water
Core scripts for FluoroMatch, LipidMatch, and PolyMatch
This repository provides the code for machine learning models predicting the partitioning coefficient of PFASs and all associated raw datasets.
A reproducible machine learning pipeline integrating EPA ECOTOX and CompTox datasets to model PFAS bioaccumulation across species
Rapid screening: degradation-relevant properties of forever chemicals
A chemical kinetic simulation and economic optimization framework evaluating Advanced Oxidation Process (AOP) feasibility for local PFAS groundwater remediation.
The Contaminant Observations and Samples Ontology (ContaminOSO)
QueueTY (pronounced Cutie, short for Queue, Thank You) is a program that enables users to automate computational calculations of molecules using Vconf, turbomole and COSMOtherm.
Martini 3 coarse-grained models and GROMACS simulation files for linear PFAS
Decentralized environmental monitoring network on Cardano – VerdantWatch Catalyst Fund15 proposal
RFdiffusion -> ProteinMPNN -> ESMFold pipeline generating candidate enzymes; 30 shortlisted designs against fluoroacetate dehalogenase's active site as a stand-in PFAS target
Data Analysis for targeted LCMS Analysis
Associated repository for the "Forever Chemicals, Broken Trust: The PFAS Crisis Explained" 15 minute discourse podcast on YouTube!
Natural variation in transplacental transfer efficiency exposes distinct transcriptional network architectures of PFAS effects on birth weight and gestational age
34759 Perception for Autonomous Systems - Final Project
Descriptor-based analysis of PFAS passive membrane permeation (RDKit), with hypotheses for MD/AWH validation. Preparatory work for a PhD on in silico PFAS toxicokinetics.
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