Job Title: Scientist - Insilico
Location: Bengaluru, Karnataka, India
Company: Quantumzyme
About Quantumzyme
Quantumzyme is a leading biocatalysis company leveraging advanced computational chemistry, AI, and enzyme engineering to deliver sustainable and efficient solutions for chemical and pharmaceutical manufacturing. Our mission is to revolutionise chemical production through greener, cost-effective, and precision-driven enzyme design.
Position Overview
We are seeking a highly motivated Scientist (Computational Chemistry / Computational Biology / Bioinformatics) with 0.6 to 4 years of post-PhD experience to join our Bengaluru team.
This role requires a strong hands-on computational researcher who can independently execute projects while mentoring junior team members. The candidate will be responsible for on-time project delivery, working on industrial and academic collaborations, with a strong emphasis on MD simulations for enzyme engineering and catalytic mechanism.
Key Responsibilities
- Perform hands-on computational research in molecular simulations and enzyme modelling.
- Lead specific project modules while mentoring junior researchers.
- Ensure timely completion and delivery of project milestones.
- Perform Molecular Dynamics (MD) simulations of biological macromolecular systems (proteins, enzymes, proteinligand complexes).
- Design and execute QM/MM simulations to:
- Study enzyme catalytic mechanisms
- Model reaction pathways
- Perform transition state and electronic structure calculations
- Evaluate reaction energetics and free energy profiles
- Apply enhanced sampling techniques such as:
- Umbrella Sampling
- Meta dynamics
- FEP
- MMPBSA / MMGBSA
- Automate simulation setup, workflow pipelines, and post-MD analysis using scripting.
- Work efficiently in Linux-based HPC environments.
- Contribute to reports, technical documentation, and publications.
- Analyse reaction mechanisms and interpret computational results to guide experimental design.
- Collaborate with interdisciplinary teams and communicate scientific insights effectively.
Qualifications
- PhD in Computational Chemistry / Computational Biology / Bioinformatics or related field
- 0.6 4 years of post-PhD hands-on research experience
- Strong background in enzyme systems and biomolecular simulations
Mandatory Skills
Core Computational Biology/Chemistry
- GROMACS (Minimum 3 years hands-on experience)
- CP2K
- Molecular Dynamics (MD) simulations
- QM/MM simulations
- Reaction mechanism analysis
- Umbrella Sampling, Metadynamics, Free Energy methods
- Proteinligand and enzyme system modelling
- Experience working with biological macromolecules (proteins, enzymes, AI-assisted workflows)
Visualization & Analysis
- VMD
- PyMOL
- Chimera
- Discovery Studio
- ChemDraw / Biovia Draw
QM/MM & Electronic Structure Tools
Experience with one or more of:
- CP2K
- Gaussian
- ORCA
- ChemShell
- Turbomole
Programming & Automation:
- Python
- BASH
- Shell scripting for automation
- C / C++
- Workflow automation for MD simulations
- Post-processing and trajectory analysis scripting
- Experience working in Linux / HPC clusters
Additional Skills (Preferred)
Enzyme Engineering & Bioinformatics
- Enzyme structurefunction analysis
- Active-site modelling
- Mutational scanning and hotspot prediction
- Sequence alignment & homology modelling (BLAST, Clustal Omega, MEGA)
- Understanding of enzyme kinetics and catalytic selectivity
Advanced Sampling & AI
- Replica MD, aMD, REMD
- TI, LIE, MMPBSA
- Exposure to AI/ML tools (scikit-learn, PyTorch, TensorFlow)
- RF Diffusion
To proceed with your application, please complete the questionnaire through the link provided below:
Insilico Scientist Questionnaire Fill out form
