STEM / applied
Computational chemistry · Graduate · Chemistry
Topics
Software development and workflows
- Python ecosystems: RDKit, ASE, cclib, OpenMM, Psi4
- Workflow managers: Snakemake, FireWorks, Apache Airflow
- Containerization: Docker and Singularity for reproducibility
- Version control and collaborative code development
- Automated benchmarking and regression testing
- Visualization: VMD, PyMOL, NGLview, custom dashboards
- Cluster job scheduling: SLURM, PBS, cloud instances
- Documentation and teaching computational methods
- Open-source contribution and community standards
- Ethics of AI-generated molecular designs
Applied computational chemistry
- Pharmaceutical computational chemistry teams
- Materials informatics in industry R&D
- Contract computational chemistry services
- National supercomputing facility proposals (XSEDE, INCITE)
- Intellectual property for in silico discoveries
- Regulatory acceptance of computational predictions
- Consulting for litigation and patent disputes
- Startup ventures in AI-driven drug discovery
- Academic core facility management
- Career paths in computational chemistry across sectors
Pricing
Graduate-level rates are set on consultation. See the pricing page for K–12 and undergraduate rates.