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Application Scientist – Computational Chemistry/Materials Science

Prescience Insilico

1 - 2 years

Bengaluru

Posted: 31/01/2026

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Job Description

About the job

Only apply if you are trained inComputationalChemistry/MaterialsScience/Computation Biology. Your application will be selected if you have carried out projects, done your PhD or have experience working in these areas.

About Us

At Prescience Insilico, we are at the forefront of innovation in scientific software solutions. We specialize in creatingcutting-edgesoftware tools tailored for the R&D in the Life Science and Materials Science industries and academia. Our mission is to empower researchers, scientists, and institutions with the tools they need to accelerate discoveries and breakthroughs in these critical fields. We also collaborate with the pharma, materials, chemical, and energy industries to accelerate their R&D through AI/ML and computationalmodelingand simulations.

Job Description

The role requires a deep understanding of Computational Chemistry and Materials Science in the domain of complex fluids, polymers, and biomolecules. You will be working on R&D projects usingcutting-edgeparticle-based computational methods, performing independent research, and delivering research projects to our customers. You will alsobe responsible forthe development of PRinS3 platform and promoting the platform by giving presentations and demos of the platform to academia and industry. This role also involves working on publication-quality research work in collaboration with colleagues, customers, or others.


Required:

  • M.Sc/PhD in ComputationalChemistry,MaterialScienceand similar fields
  • PhD or experience should be inthe development and use of Machine Learning for materials and molecular simulation methods like molecular dynamics, Monte Carlo, Mesoscale Simulations forpolymers, complex fluids, surfactants,andmolecular systems.
  • Hands-on experience in usingmachine learning,deep learningmethodsandmolecularmodelingsoftware like GROMACS, LAMMPS, Quantum Espresso etc.
  • Excellent presentation skills and fluency in English
  • Programming skills - Python, C/C++, Shell Scripting
  • Experience with machine learning algorithmsis required
  • 1-2 years of experience working in industry or as a post-doc will be a plus
  • Skilledinpresentations/Demo
  • Experience in High Performance Computing and Cloud Computing is a plus
  • Skilled to install software on Workstation/HPC/Server, debug technical issues
  • Ability to travel alone across India
  • Ability to work flexible hours


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