Chemistry Jobs at Medvolt AI | Computational Chemist
Are you looking for innovative Chemistry Jobs at the intersection of artificial intelligence and pharmaceutical research? The Computational Chemist Recruitment 2026 opportunity through Medvolt AI Careers is ideal for professionals passionate about molecular modeling, computational simulations, and AI-powered drug discovery. This Computational Chemist role offers the chance to work on cutting-edge technologies that combine chemistry, biology, and machine learning to accelerate biomedical research and transform modern drug discovery workflows.
About Medvolt.AI
Medvolt.AI is a deep-tech biotechnology company developing advanced AI-powered platforms for drug discovery and biomedical research. By combining artificial intelligence, large-scale scientific datasets, and physics-based simulations, the company enables faster and more reliable discovery workflows. Through Medvolt AI Careers, researchers and scientists contribute to innovative solutions that bridge chemistry, biology, and AI, making it an excellent destination for professionals seeking impactful Chemistry Jobs and next-generation research opportunities.
Job Overview
Medvolt.AI is hiring a Computational Chemist to support the development of advanced AI-driven drug discovery platforms. The selected candidate will design computational chemistry workflows, execute molecular docking and molecular dynamics simulations, integrate AI/ML components, and perform rigorous validation of computational outputs. This role requires expertise in molecular modeling, cheminformatics, simulation tools, and
scientific computing. Candidates will work closely with multidisciplinary teams across chemistry, biology, artificial intelligence, and software engineering to improve drug discovery pipelines and generate actionable scientific insights. Medvolt.AI 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.- Job Role: Computational Chemist
- Location: Pune
- Work Mode: Remote / Hybrid (can be discussed with the candidate)
- Experience: 1 – 3 Years
- Salary Range: ₹10 LPA – ₹12 LPA
Role Overview
We are looking for a Computational Chemist 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 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
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
Preferred Qualifications
- Master’s or PhD in Computational Chemistry, Chemistry, Chemical Biology, or related field
- Experience with computational chemistry workflows and molecular modeling
- Exposure to AI/ML applications in chemistry or biology
- Strong analytical and problem-solving skills
- Experience working on drug discovery or scientific research projects
The Computational Chemist Recruitment 2026 opportunity at Medvolt AI Careers is an excellent choice for professionals seeking advanced Chemistry Jobs in biotechnology and pharmaceutical innovation. As a Computational Chemist, you will work on AI-driven drug discovery, molecular simulations, cheminformatics, and scientific computing projects that have the potential to transform healthcare research. Candidates with strong computational chemistry expertise and a passion for innovation should apply for this exciting opportunity and become part of the future of AI-powered drug discovery.
