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.
- tech-docs: Jupyter notebooks for technical exploration (e.g., Kafka + Druid); scripts for docs infrastructure
- plot_potential: visualize functions that comprise molecular mechanics force fields (figures for presentations)
- misc: basic stats and plots (figures 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 in vitro and in vivo hit-to-lead results from thousands of HTS biomolecules