I write docs. Past identities include computational chemistry researcher and patent scientist. My GitHub repos mostly pertain to one of those three categories—tech writing, science, or patents.

• docs-topics: (private) natural language processing and topic modeling of internal forums to identify areas for docs improvement (happy to share a redacted version ✉️)
• tech-docs: scripts for docs-as-code technical writing, docs infrastructure, and technical exploration notebooks

• plot_potential: visualize functions that comprise molecular mechanics force fields (ideal for presentations)
• misc: basic stats and plots (used for publications); configuration for Grace and VMD; OpenEye OEChem utilities
• dihedral-scan: determine the potential energy function of a dihedral angle in a molecule using NAMD
• benchmarkff: comparison of optimized geometries and energies from various force fields with respect to a QM reference
• off_psi4: quantum mechanical analysis of molecular conformers (moved to MobleyLab/quanformer)
• permeability: data analysis from NAMD simulations on calculating membrane permeabilities
• GLIC: analysis and visualization for cryo-EM density-fitting simluations using GROMACS
• Hv1: setup and analysis of free energy perturbation calculations of the Hv1 protein using NAMD
• mismatch: web app to find mismatched base pairs between hybridized DNA sequences

• patfam: web app for analysis of patent families across different jurisdictions (collaborations welcome! 👯)
• textsmoosh: web app to process and combine multi-line text into a single line
• excel: (private) scripts for Microsoft Excel to automate processing of datasets with thousands of compounds