Computational Chemistry Job at Quantumzyme in Bengaluru
This computational chemistry job is a rare opportunity for highly motivated researchers as Quantumzyme seeks a Scientist specialising in in silico methods. This position is based in Bengaluru, Karnataka, and invites candidates with a PhD and relevant experience to contribute to innovative projects in computational chemistry and biology.
- Job Title: Scientist – In silico
- Location: Bengaluru, Karnataka, India
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. The organisation is dedicated to revolutionising chemical production through greener, cost-effective, and precision-driven enzyme design.
Job Overview
This computational chemistry job 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 mechanisms.
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, protein–ligand 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
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
- Protein–ligand and enzyme system modelling
- Experience working with biological macromolecules (proteins, enzymes, AI-assisted workflows)
- Visualisation & 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
- Experience with one or more of:
- 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 structure–function 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
This computational chemistry job at Quantumzyme offers a platform for skilled scientists to engage in groundbreaking research within the field of computational chemistry and biology. Qualified candidates are encouraged to apply at the earliest to seize this chance to contribute to innovative enzyme design and research.
