About Medvolt
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.
We are building modular, scalable products that allow users to run complex scientific workflows, interact with AI systems, and manage compute seamlessly.
Role Overview
We are looking for a Research Associate – Computational Chemistry to drive domain-focused modeling, AI/ML integration, and execution of computational pipelines within Medvolt's products.
This role focuses on:
● computational chemistry workflows and simulations
● domain-specific AI/ML model components
● execution and validation of pipelines with QA/QC
● deriving insights from computational experiments
You will work at the intersection of chemistry, biology, and AI to design, evaluate, and improve computational strategies for drug discovery.
What You'll Work On
● Designing and executing computational chemistry workflows across drug discovery pipelines
● Running and analyzing docking, molecular dynamics, and simulation-based experiments
● Building and contributing to domain-specific AI/ML components for chemical and biological systems
● Performing QA/QC on computational outputs and ensuring robustness of results
● Interpreting experimental results and deriving actionable insights
● Identifying limitations in current approaches and proposing improvements
● Working across both small molecule and large molecule (protein/enzyme) systems
● Collaborating with AI, backend, and domain teams to integrate workflows into scalable systems
Key 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 an 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
Tech Stack
● Computational Chemistry: Docking tools, molecular modeling suites, cheminformatics toolkits
● Simulation: GROMACS, OpenMM, Desmond or similar MD platforms
● Cheminformatics: RDKit, Open Babel
● Protein / Large Molecule (Preferred): Structure analysis, protein-ligand and protein-protein systems
● Programming: Python (NumPy, Pandas, scientific computing libraries)
● AI/ML (Exposure): ML/DL frameworks, domain-specific modeling approaches
● Other: Data analysis, visualization, and workflow tools
What We're Looking For
Core Domain Expertise
● 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
AI/ML Integration (Important)
● Experience working with or contributing to AI/ML models in chemistry or biology
● Understanding of how computational chemistry workflows integrate with AI-driven systems
● Ability to build or contribute to domain-specific modeling components
Experimental Thinking & Analysis
● 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
Medvolt- Research Associate – Computational Chemistry (AI-Integrated Drug Discovery) • Pune, India
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