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Achievement: QuickdrawAchievement: Pair Extraordinairex4Achievement: YOLOAchievement: Pull Sharkx3Achievement: Arctic Code Vault Contributor

Achievements

Achievement: QuickdrawAchievement: Pair Extraordinairex4Achievement: YOLOAchievement: Pull Sharkx3Achievement: Arctic Code Vault Contributor

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@apache @MobleyLab @implydata

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vtlim/README.md

👋 Hi! I'm Victoria

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.

📝 Technical writing

  • tech-docs: Jupyter notebooks for technical exploration (e.g., Kafka + Druid); scripts for docs infrastructure

🔬 Science

  • 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

🌎 Patents

  • 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

Pinned Loading

  1. MobleyLab/benchmarkff MobleyLab/benchmarkff Public

    Compare optimized geometries and energies from various force fields with respect to a QM reference.

    Python 13 8

  2. patfam patfam Public

    Web app to determine whether patent applications from different jurisdictions (USPTO, EPO, WIPO, etc.) are of the same family.

    Jupyter Notebook 3

  3. textsmoosh textsmoosh Public

    Web app to process and combine multi-line text into a single line

    HTML 1

  4. MobleyLab/quanformer MobleyLab/quanformer Public

    quanformer: quantum mechanical analysis of molecular conformers

    Python 3 5

  5. permeability permeability Public

    Adaptive biasing force (ABF) & umbrella sampling (US) simulations to calculate membrane permeability

    Python 5

  6. mismatch mismatch Public

    Web app to find mismatched base pairs between hybridized DNA sequences.

    HTML