Job Title
Postdoctoral Researcher – Computational Biology
Position Overview
We are seeking a highly motivated Postdoctoral Researcher to advance computational biology–driven molecular discovery, integrating state-of-the-art computational chemistry methods with emerging quantum computing approaches. The role focuses on developing hybrid quantum–classical computational workflows for biomolecular systems, with applications spanning biological function, molecular interactions, and energetics.
The successful candidate will contribute to domain- and industry-aligned research targets, supporting the development of next-generation computational platforms that bridge biomolecular modeling, chemistry-based simulations, and quantum-enabled methods.
Key Responsibilities
Conduct computational research in computational biology, focusing on biomolecular systems, their structure, dynamics, and interactions.
Apply molecular modeling and simulation techniques to study:
Protein structure and conformational dynamics
Biomolecular interactions (e.g., protein–ligand, protein–protein, protein–nucleic acid)
Energetics and structure–function relationships in biological systems
Perform electronic structure calculations to support biomolecular modeling, force-field development, and energetic analysis of biologically relevant motifs.
Carry out molecular dynamics (MD) simulations to investigate stability, flexibility, and interaction mechanisms in biomolecular systems.
Design, implement, and benchmark hybrid quantum–classical workflows, targeting quantum-relevant subspaces such as active sites, interaction motifs, and reaction centers within biomolecules.
Integrate classical simulation outputs with quantum algorithms, simulators, or early-stage quantum hardware, and evaluate their performance relative to classical baselines.
Collaborate with interdisciplinary teams across computational biology, computational chemistry, quantum computing, software development, and product teams.
Contribute to peer-reviewed publications, technical documentation, and intellectual property.
Required Qualifications
PhD in Computational Chemistry, Computational Chemical Biology, Computational Biology, or a closely related field, with a strong focus on biomolecular modeling and simulation.
Doctoral degree obtained from IITs, IISc, or other Institutes of Eminence, or equivalent internationally recognized institutions.
Strong foundation in molecular modeling, statistical mechanics, and electronic structure theory as applied to biological systems.
Hands-on experience with computational chemistry and biomolecular simulation software, including:
Gaussian (DFT and electronic structure analysis for biologically relevant molecular systems)
LAMMPS, GROMACS, AMBER, or related MD packages
Experience working with proteins and other biomolecular systems.
Proficiency in Python for scripting, data analysis, and workflow automation.
Preferred Qualifications
Experience or strong interest in quantum computing for biomolecular and biological chemistry applications.
Familiarity with hybrid quantum–classical algorithms and their application to molecular energetics or interaction modeling.
Experience with free energy methods, enhanced sampling, or advanced MD techniques.
Exposure to machine-learning-assisted workflows for biomolecular modeling or simulation analysis.
Experience in industry-oriented or translational research environments.
Industry Application Areas
Research outputs from this role are expected to contribute to computational workflows and products relevant to:
Biotechnology and life sciences
Pharmaceutical and biopharmaceutical research
Biomolecular modeling and simulation platforms
Force-field and method development for biological systems
Quantum-enabled biomolecular modeling and method benchmarking
What We Offer
Opportunity to work on computational biology integrated with quantum computing, addressing scientifically and industrially relevant challenges.
Access to high-performance classical computing resources and quantum computing platforms.
A collaborative research environment bridging biology, chemistry, quantum algorithms, and product development.
Competitive compensation and benefits, with strong support for publications, conferences, and professional development.
