Scientific-Computing-Portfolio

Scientific computing portfolio covering computational chemistry, biomedical modeling, literature mining, kinetic modeling, biomarker simulation, and AI-assisted scientific evaluation.

This repository is being organized to include non-confidential scientific-computing projects, workflows, and documentation. Sensitive patent-related materials, unpublished manuscripts, proprietary model parameters, and confidential thesis data are intentionally excluded from the public repository.

Technical Scope

Scientific computing · Computational chemistry · Molecular docking · Molecular dynamics · Cheminformatics · Biomedical modeling · Kinetic modeling · Biomarker simulation · Diabetic wound modeling · Antiglycation mechanisms · Protein–ligand interactions · Fluorescence spectroscopy · Literature mining · Systematic review workflows · AI-assisted scientific evaluation · SFT/RM evaluation · Scientific reasoning · Engineering education tools · Python · RDKit · OpenBabel · GROMACS · AutoDock Vina · PyMOL · NumPy · SciPy · pandas · Matplotlib · Jupyter · Wolfram Mathematica

Repository structure

scientific-computing-portfolio/
│
├── README.md
│
├── computational-chemistry/
│   ├── molecular-docking-workflows/
│   ├── molecular-dynamics-demos/
│   ├── ligand-preparation/
│   └── cheminformatics/
│
├── biomedical-modeling/
│   ├── kinetic-modeling-demos/
│   ├── biomarker-oracle-demo/
│   ├── redox-proteostasis-model-demo/
│   └── diabetic-wound-microenvironment-demo/
│
├── literature-mining/
│   ├── pubmed-search-workflows/
│   ├── scopus-query-strategies/
│   ├── reference-screening/
│   └── systematic-review-support/
│
├── ai-evaluation/
│   ├── scientific-reasoning-rubrics/
│   ├── chemistry-evaluation-tasks/
│   ├── physics-evaluation-tasks/
│   └── sft-rm-evaluation-guidelines/
│
├── engineering-education-tools/
│   ├── rubric-generator/
│   ├── exam-feedback-template/
│   └── chemical-engineering-assessment/
│
├── scientific-writing/
│   ├── thesis-overview/
│   ├── manuscripts-in-preparation/
│   ├── book-projects/
│   └── technical-writing-samples/
│
├── publications-and-ip/
│   ├── publications.md
│   ├── patents-public-summary.md
│   └── confidential-material-notice.md
│
└── assets/
    ├── figures/
    ├── diagrams/
    └── portfolio-documents/

Current status

This portfolio is under active organization. Initial public materials will include demonstration workflows, synthetic datasets, educational tools, and non-confidential examples related to scientific computing, computational chemistry, biomedical modeling, and AI-assisted scientific evaluation.