Ph.D. in Computational Biophysics/ Biochemistry/ Bioinformatics/ Chemical Engineering or relevant engineering background.
The candidate should have a significant background in statistical mechanics, molecular simulations (DFT, MD), and thermodynamics.
The candidate should have a significant experience in quantum and/or classical molecular simulations.
The candidate should have experience in coding in python/C/C++ and experience of the Linux environment.

Desirable qualification

Additional experience in Enhance Sampling methods (such as metadynamics, umbrella sampling, FFS), nucleation theory and simulations, force-field generation, coarse-graining, machine-learning modelling on biomolecules, and prediction of quality structure activity relationship (QSAR) would be desirable.
Experience in using molecular simulation software packages like VASP, GROMACS, PLUMED, GAUSSIAN, LAMMPS etc.

Nature of Work

The candidate would be responsible for building a database of MOF (metal-organic framework) linkers based on similarity with ice-nucleating proteins (INP’s). Later, the linkers will be used to design the potential ice-recrystallization inhibiting MOF’s. Finally, advanced molecular dynamics simulations will be performed on the potential MOF’s to validate their ice-recrystallization inhibition (IRI) activity. This work will apply ML methods starting with active learning for screening and designing of IRI active nanomaterials.

The candidate would be working with two members of the group and also will get an opportunity to collaborate on the subject with a company. The candidate will also have to guide the Ph.D. student and assist the PI in other research activities.

Duration of Appointment

The appointment for the above posts initially will be for 1 year, which will be extended with mutual consent if performance of the candidate is good,
The post is purely temporary and on a contractual basis.
Salary Range: 58000+18% HRA

The department reserves the right to fix suitable criteria for short listing of eligible candidates satisfying qualifications and experience. Only short-listed candidates will accordingly be called for interview. No TA/DA will be paid for attending the interview

Last date for receipt of application: May 10, 2024. Interested candidates should send their application along with the resume to:

Dr. Jayant K. Singh
Department of Chemical Engineering
IIT Kanpur
E-mail: [email protected]
Ph. 0512 259 7017

INDIAN INSTITUTE OF TECHNOLOGY KANPUR