Location: Bengaluru – Rajarajeshwari Nagar / Onsite

Organization: MetFlux Research Private Limited

Employment Type: Full-time

About MetFlux Research

MetFlux Research is building Ωmex - a biology-grounded intelligence platform combining systems engineering principles, multiscale biological knowledge graphs, quantitative analytics, and mechanistic modeling to understand and predict biological system behavior.

Through MetSolve offering, we work with R&D; teams across health, nutrition, personal care, and life sciences to investigate biological mechanisms, evaluate bioactive ingredients, and support evidence-informed product development through computational research.

Our interdisciplinary team brings together biology, chemistry, mathematics, and computation to turn scientific evidence and experimental observations into models, testable hypotheses, and practical research insights.

Role Overview

We are looking for Scientists – Computational Molecular Sciences to contribute to MetSolve's molecular modeling and in-silico R&D; programs.

The role involves applying molecular modeling, docking, ADMET prediction, cheminformatics, and computational approaches to investigate small molecules and bioactive peptides, understand their interactions with biological targets, and support ingredient and formulation research.

We are particularly interested in scientists who can connect molecular-level analysis with biological mechanisms and experimental evidence, critically interpret computational predictions, and take ownership of research outcomes.

Key Responsibilities

- Perform molecular docking, virtual screening, and structural analysis of small molecules and bioactive peptides.
- Evaluate physicochemical properties, ADMET characteristics, and molecular interactions using suitable computational methods.
- Apply cheminformatics, QSAR,



and AI/ML-assisted approaches for molecular property prediction and candidate prioritization.
- Investigate structure–activity relationships and potential mechanisms of action, connecting molecular findings with relevant biological pathways.
- Interpret scientific literature and experimental evidence to assess model predictions, assumptions, and limitations.
- Contribute to reproducible computational workflows, scientific documentation, and research reports.
- Collaborate with systems biologists, physiologists, and other scientists on interdisciplinary R&D; projects.
- Senior Scientists: Additionally lead modeling strategies, review scientific outputs, and guide research workstreams.

Qualifications & Experience

Education: Master's / MTech / MS / PhD in Computational Chemistry, Cheminformatics, Computational Biology, Computational Biophysics, Structural Biology, Pharmaceutical Sciences, or a related discipline.

Experience:

- Scientist: Typically 2–5 years of relevant research or industry experience.
- Relevant doctoral research experience will be considered alongside industry experience.

Core Competencies

- Strong understanding of molecular structures, chemical interactions, and biological target–ligand relationships.
- Hands-on experience with molecular docking, virtual screening, or related molecular modeling approaches.
- Working knowledge of ADMET prediction, molecular descriptors, QSAR, or cheminformatics.




- Familiarity with relevant computational tools and scientific data analysis.
- Ability to interpret molecular predictions in the context of biological mechanisms and experimental evidence.
- Solid scientific reasoning, problem-solving, and research documentation skills.

Nice to Have

- Experience with molecular dynamics simulations or protein–peptide interaction modeling.
- Familiarity with Python, RDKit, AutoDock Vina, GROMACS, or similar tools.
- Exposure to AI/ML approaches for molecular property prediction or virtual screening.
- Understanding of molecular properties relevant to nutrition, cosmetic, wellness, or bioactive ingredient research.
- Experience developing reproducible molecular modeling pipelines.

What We Value

We value scientists who are curious about how molecules interact with biological systems, comfortable questioning computational predictions, and motivated to connect molecular-level evidence with broader physiological understanding. Scientific rigor, research ownership, and collaboration are equally important.

Why Join Us

- Work on real-world molecular modeling and computational R&D; challenges across health, nutrition, and personal care.
- Collaborate with interdisciplinary scientists working across molecular, cellular, and physiological scales.
- Contribute to developing reusable molecular modeling capabilities within ΩmeX and MetSolve.

How to Apply

Apply through this LinkedIn job post or email [email protected]

Subject: Computational Molecular Sciences – Scientist

Please share your CV and a brief description of a relevant molecular modeling or computational research project, highlighting your approach and individual contribution.

Publications, computational workflows, GitHub repositories, or research portfolios are welcome.

📌 Scientist – Computational Molecular Sciences (Bengaluru)
🏢 MetFlux Research
📍 Bengaluru