Research Advisor, Computational Chemistry

Tasks

• Apply free energy methods
• Build cheminformatics descriptors
• Collaborate with Medicinal Chemists and Biologists
• Create reusable computational workflows
• Develop QSAR QSPR models
• Develop force field parameters
• Integrate computational predictions with experimental SAR
• Perform molecular dynamics simulations
• Present findings to cross-functional teams
• Support scientific strategy publications and patents

Perks/Benefits

• N/A

Skills/Tech-stack

AM1 BCC | Ab Initio | Artificial Intelligence | Cheminformatics | Cloud Computing | Density Functional Theory | Extended SMILES | Force Field | Force field parameterization | Free energy | Free energy perturbation | Graph Neural Network | Graph Neural Networks | Helm | High Performance | High Throughput | High Throughput Screening | High-Performance Computing | Language Models | MM PBSA | MM/GBSA | MOE | Machine Learning | Mechanical calculations | Molecular Dynamics | Molecular Language Models | Molecular property prediction | Neural Network | Neural Networks | OpenEye | Performance Computing | Property Prediction | Python | QSAR | QSPR | Quantum-mechanical calculations | RDKit | RESP | Schrödinger | Scientific Computing | Thermodynamic integration | Transformer Models