Aleksandra Ivanova
Computational Chemist and Scientific Software Developer · Olomouc, Czech Republic
Open to research, postdoctoral, pharmaceutical or biotechnology industry, and scientific-software roles in computational chemistry and drug discovery.
- Python
- scikit-learn
- Dask
- molecular dynamics
- MDAnalysis
- Git and GitHub
- Bash
- pandas
- prompt design
- molecular docking
- ProLIF
- PBS/SLURM
- QSAR
- NumPy
- tool integration
- LLMs
- CReM
- reproducible workflows
- de novo molecular design
- Matplotlib
- multiprocessing
- GROMACS
- SQL
- code performance profiling
- RDKit
- OpenMM
- Streamlit
- Amber
- data analysis
- AutoDock Vina
- Gnina
- Glide and Maestro
- MM-GBSA
- ABFE
- FEP
- PyMOL
- CI/CD