Scientist, Computational Chemistry
United Kingdom - Remote
R
GBP 75K-101K (estimate) Senior-level Full Time
Tasks
- Analyze protein ligand structures
- Build ensemble design for structure preparation
- Collaborate with ML and experimental teams
- Communicate technical findings
- Design simulation workflows
- Generate molecular descriptors with cheminformatics
- Perform alchemical transformations
- Run free energy perturbation simulations
- Run molecular dynamics simulations
- Run small molecule docking simulations
- Train machine learning models for molecular property prediction
- Update best practices for binding affinity prediction
- Validate predictive models
Perks/Benefits
- N/A
Skills/Tech-stack
ABFE | ADMET | AWS | Alchemical transformations | Amber | ChemProp | Cheminformatics | Conformational Variability | Ensemble Design | FEP | Free energy | Free energy perturbation | GROMACS | Gradient boosting | HPC | Ligand binding | Linear Regression | MDAnalysis | MDTraj | Machine Learning | Molecular Docking | Molecular Dynamics | Molecular property prediction | Molecule Representation | NAMD | OpenFE | Property Prediction | Protein-ligand binding | PyMOL | Python | RBFE | RDKit | Random Forest | Scikit-learn | Slurm | Structure Selection | Support Vector Machine
Education
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