Research Associate – Computational Chemistry

About the Company

Medvolt is a deep-tech biotechnology company building AI-driven products to transform drug discovery and biomedical research. Our platforms integrate artificial intelligence, large-scale data, and physics-based simulations to enable faster and more reliable discovery workflows.

Responsibilities

• Execute end-to-end computational chemistry pipelines including docking, MD simulations, and analysis
• Develop and refine domain-specific AI/ML components for modeling and prediction
• Perform rigorous QA/QC on computational experiments and outputs
• Analyze results and generate insights for lead identification and optimization
• Propose and implement improvements in computational workflows and methodologies
• Work with modern computational chemistry and molecular modeling tools
• Collaborate with cross-functional teams to integrate pipelines into product systems
• Document workflows, results, and best practices for reproducibility

Requirements

• Strong foundation in computational chemistry and molecular modeling
• Hands-on experience with docking, molecular dynamics, and simulation workflows
• Understanding of drug discovery pipelines including hit identification and optimization
• Experience working on both small molecule and exposure to large molecule systems
• Experience working with or contributing to AI/ML models in chemistry or biology
• Ability to design computational experiments and interpret results critically
• Strong analytical skills to derive insights and propose improvements
• Experience performing QA/QC on computational outputs

Preferred Qualifications

• Experience with protein/large molecule structure analysis
• Proficiency with protein-ligand and protein-protein systems
• Familiarity with GROMACS, OpenMM, or Desmond
• Proficiency in Python (NumPy, Pandas, scientific computing libraries)
• Knowledge of RDKit and Open Babel