Last modified: June 18 2018.
Contact: hpchelp [at]

Research: Active user groups

    Click here to expand all details. Please send your inputs to
  1. Computer Services Centre
    Dr. Manish Agarwal:
    1. Classical Molecular Dynamics:
      • Simulations of substituted polyethylene using LAMMPS in collaboration with Gourav Shrivastav (Late Prof. Chakravarty's Lab, Department of Chemistry).
      • Simulations of Double Pervoskite materials in collaboration with Uzma Anjum (Dr. Ali Haider's lab, Department of Chemical Engineering)
      • Simulations of Amino acids near metal surfaces in collboration with Madhulika Gupta (Late Prof. Chakravarty's Lab, Department of Chemistry) and Shelaka Gupta (Dr. Haider Ali's Lab, Department of Chemical Engineering)
    2. Improving analysis of trajectories of Molecular Dynamics Simulations using GPU accelerated computing. In collaboration with Gourav Shrivastav of Department of Chemistry (Late Prof. Chakravarty's Lab) , we use CUDA to accelerate calculation of typical dynamical and static properties from molecular dynamics trajectories
    3. Improving acceleration of Direct Numerical Simulation programs in collaboration with Nishant Prashar from Dr. Sawan Suman's lab (Department of Applied Mechanics)
  2. Kusuma School of Biological Sciences
    1. Dr. Manidipa Banerjee's Group

      Dr. Manidipa Banerjee's group is using both experimental and computational approaches to understand the mechanisms and dynamicity of various processes of viruses, including virus assembly and disassembly, and virus interaction with host-cell receptors and membranes. We intend to use these studies to design virus-based macromolecular complexes for various biomedical applications like vaccines and drug delivery systems.

      We have been utilizing the HPC cluster at IIT for our computational work, which falls under two broad categories:

      • Molecular dynamics simulation studies to understand how viral peptides interact with biological membranes at the atomic scale: Simulation software packages like GROMACS and AMBER are being used for this purpose.
      • Cryo-electron microscopy-single particle reconstruction for near-atomic structure determination of virus-like particles: For this we have been using the image processing suites EMAN2, RELION and Scipion.

  3. Department of Physics
    Dr. Saswata Bhattacharya
    Research Application Area: Clusters and catalysis, hydrogen storage, electronic, optical, mechanical and vibrational properties of graphene like 2D materials, Thermoelectric materials, etc.
  4. Department of Chemistry
    1. Dr. Hemant Kashyap's Group:
      Molecular Simulations using Gromacs and NAMD
    2. Dr. Shashank Deep's Group
      Molecular Simulations:
      Investigation of the mechanism of protein stabilization and aggregation.
    3. Prof. B. Jayaram
      (Debarati Dasgupta) A Generic View of the Factors Favoring Protein Folding.
  5. Department of Chemical Engineering
    1. Dr. Gaurav Goel's Group:
      Molecular Simulations using Gromacs
    2. Dr. Haider Ali's Group
      Calculations using Materials Studio and VASP
      • Integrated Fermentation and Catalysis
        (Shelaka Gupta, Dr. Tuhin Khan, Dr. Md Imteyaz Alam) Density functional theory (DFT) calculations to explain the catalytic ring-opening and decarboxylation of fermentation derived 2-pyrones and catalytic hydrogenation of lignin derived phenol.
        Shelaka Gupta; Md. Imteyaz Alam, Tuhin Suvra Khan; Nishant Sinha, M. Ali Haider, "On the mechanism of retro-Diels-Alder reaction of partially saturated 2-pyrones to produce biorenewable chemicals", RSC Advances, 6, 60433, 2016
        Shelaka Gupta, Rishabh Arora, Nishant Sinha, Md. Imteyaz Alam and M. Ali Haider, "Mechanistic insights into the ring-opening of biomass derived lactones”, RSC Advances, 6, 12932, 2016
      • Development of SOFC Electrodes
        (Uzma Anjum, Dr. Tuhin Khan, Dr. Manish Agarwal) Combined MD and DFT Simulations to understand the mechanism of oxygen reduction and migration in anisotropic layered perovskite structure electrodes for Solid Oxide Fuel Cells (SOFCs).
        Uzma Anjum, Saumye Vashishtha, Manish Agarwal, Pankaj Tiwari, Nishant Sinha, Ankit Agarwal, S. Basu, M. Ali Haider, “Oxygen anion diffusion in double perovskite GdBaCo2O5+δ and LnBa0.5Sr0.5Co2-xFexO5+δ (Ln=Gd, Pr, Nd) electrodes”, International Journal of Hydrogen Energy, 41, 7631-7640, 2016
        Uzma Anjum, Saumye Vashishtha, Nishant Sinha, M. Ali.Haider, "Role of Oxygen Anion Diffusion in Improved Electrochemical Performance of Layered Perovskite LnBa1-ySryCo2-xFexO5+δ (Ln = Pr, Nd, Gd) Electrodes" Solid State Ionics 280, 24–29, 2015
      • Carbon Dioxide Reduction to Produce Methanol (Neetu Kumari) Ceria based materials have been suggested to play an active role in the catalytic and electrocatalytic reduction of CO2. Role of CeO2(110) surface for the reduction of CO2 to CO and methanol is studied by DFT calculations.

        N. Kumari, Nishant Sinha, M. Ali Haider, S. Basu, “CO2 Reduction to Methanol on CeO2 (110) Surface: a Density Functional Theory Study", Electrochimica Acta, 177, 21–29, 2015.
        Neetu Kumari; M. Ali Haider; Manish Agarwal; Nishant Sinha, Suddhasatwa Basu, "Role of Reduced CeO2(110) Surface for CO2 Reduction to CO and Methanol", Journal of Physical Chemistry C, 2016
      • Natural Gas conversion to Aromatics

        (Sonit Balyan, Sourabh Mishra, Dr. Tuhin Khan) DFT calculations to understand the functioning of zeolite supported MoxCy nanocluster for non-oxidative dehydroaromatization of methane.
      • Biogenic Deactivation of Heterogeneous Catalysts

        (Madhulika Gupta, Fatima Jalid, Shelaka Gupta, Dr. Tuhin Khan, Dr. Manish Agarwal) All-atom molecular dynamic simulations to study the non-bonded interactions of amino acids with the metal catalyst surface.
      • Graphite Exfoliation to Produce Graphene

        (Afkham Mir, Dr. Tuhin Khan) DFT study of monolayer graphene exfoliation from graphite in solvents.
      • Development of Bio-Fuels

        (Gourav Shrivastav, Dr. Tuhin Khan, Dr. Manish Agarwal) MD simulations to calculate viscosity, isothermal compressibility and miscibility of biomass derived alkyl levulinates to be used as a fuel additive.
        Ejaz Ahmad, Md. Imteyaz Alam, K.K. Pant and M. Ali Haider, "Catalytic and Mechanistic Insights into the Production of Ethyl Levulinate from Biorenewable Feedstocks", Green Chemistry, 2016

    3. Dr. Sudip Pattanayek's Group
      Uses computational tools for three different areas, Polymer nano-composite, adsorption of protein and rheology of shear thickening fluid.
    4. Dr. Vivek Buwa's Group:
      Flow simulations using OpenFOAM and Ansys Fluent.
      (Arpit Jindal) Simulating liquid distribution in Trickle bed using commercial solver Fluent and verifying the results with corresponding experiments.
  6. Department of Applied Mechanics
    1. Dr. Sawan Suman's group:
      Direct numercial simulations.
    2. Prof. Anupam Dewan Group:
      (Pritanshu Ranjan) Use of Variable Resolution turbulence modelling to study heat transfer over rectangular prisms which involves all complex flow phenomenon, for e.g, stagnation, local acceleration, separation, reattachment and vortex shedding. Use of Large Eddy Simulation to study the buoyancy driven flow.
  7. Centre for Industrial Tribilogy
    Dr. R. K. Pandey(Department of Mechanical Engineering) and Prof. V. K. Agarwal
    Elastohydrodynamic Lubrication of Concentrated contacts e.g. ball bearings using an in-house code.(Vivek Bharadwaj)
  8. Department of Mechanical Engineering
    1. Dr. B. Premachandran's group
      An in-house code has been developed to investigate boiling flow problems with sharp interfaces.
    2. Dr. Devendra K. Dubey
      Molecular Simulations using NAMD
  9. Department of Computer Science
  10. Department of Electrical Engineering
    1. Finding consistent patterns of information flow in Human Brain using fMRI
      Dushyant Sahoo with Dr. Rahul Garg(CSE) Functional Magnetic Resonance Imaging (fMRI) is being used to find functional connectivity and information flow in human brain. We aim to find all the networks of information flow when a person is at rest. In order to find consistent networks we are using granger causality analysis and hypothesis testing. The analysis is done on 500 subjects from 1000 functional connectome project.
    2. Convolutional Neural Networks for Image Classification
    3. Dr. Manik Verma (Department of Computer Science and Engineering)
      Object detection and classification in images using Convolutional Neural Network (Rahul Kumar)
      Softwares Used: Intel MKL, Matlab CPU or CUDA 5.5/6.0
      Experimenting with Convolution Neural Network on ImageNet dataset to detect and classify objects in images. Details of ImageNet dataset are available here.
  11. Department of Civil Engineering
    1. Dr. Dhanya C. T.'s group
      Regional scale hydrologic modelling for climate change impact assessment using Variable Infiltration Capacity (VIC) Macroscale Hydrologic Model
  12. Department of Biochemical Engineering and Biotechnology
    1. Dr. D. Sundar's group
      Long term goal of Dr. D Sundar's group is to understand DNA-protein interactions to evolve DNA-binding specificity in proteins and to make highly specific custom-designed proteins for various applications in Genome Engineering. The current areas of focus include: (a) rational design of zinc finger proteins (ZFPs) for genome editing (b) Biological activity of natural drugs (c) Metabolic Engineering. We use both computational and wet-lab experimental approaches in close collaboration with several groups in India and abroad.