School of Basic and Applied Sciences

Department of Computational Sciences

The Department of Computational Sciences (CCS) aims to provide excellent opportunity for the students to experience the interdisciplinary fields of science as well as to prepare the students for achieving successful career in this promising broad multidisciplinary area of computational science. This department is aiming to initiate cutting edge research activities in various fields like science, engineering and medicine. The main objective is to provide strong foundations to the students through basic as well as applied courses. This will help students in pursuing research in the fields of their interest. The centre ensures every student to provide an environment which would dig up the scientific excellence lying dormant in them. Teaching and research are complementary to each other in creating healthy, vibrant and productive academic environment. At present, the centre has faculty members who are involved in high quality theoretical/computational research in thrust areas. This will motivate the students who plan to make career in computational sciences. The department is striving to be recognized as a Centre of Excellence in education and research on national as well as international level. The department aims provide advanced education and offer facilities to pursue cutting edge research along with local problem oriented research.

Computational Science demands a basic level of understanding and skills in three disciplinary clusters Mathematics, Computer/Information Science, and a “Domain Science” such as Chemistry, Physics, Biology, Chemical Engineering, etc. The CCS is offering M.Sc. Physics (Computational Physics), M.Sc. Life Sciences (specialization in Bioinformatics), M.Sc. Chemistry (Computational Chemistry) , Ph.D. in Computational Sciences . The Computational Science involves the application of chemical, mathematical and computing skills to find the solution of problems related to interdisciplinary fields such as chemical, biological, material science etc. It uses computers to provide information such as structures and properties of molecules, simulations of chemical/biological reactions and experimental results etc. The courses have balanced semester-based course structure with flexible seamless curricula which emphasize interdisciplinary nature of science in the 21st century and promote exploration, innovation and research.


  1. Dr. Kousik Giri, Assistant Professor
  2. Dr. Mahesh Kulharia, Assistant Professor, (On-Lien)
  3. Dr Sudip Chakraborty, Assistant Professor, In-charge
  4. Dr. Rajagopala Reddy Seelam, Assistant Professor
  5. Dr. Dharmendra Singh, Assistant Professor
  6. Dr. Arti Sharma, Assistant Professor
  7. Dr. Devinder kaur, Assistant Professor

Syllabi & Course Structure


  1. M.Sc. Physics (Computational Physics)
  2. M.Sc. Life Sciences (specialization in Bioinformatics)
  3. M.Sc. Chemistry (Computational Chemistry)
  4. Ph.D. in Computational Sciences



  1. M.Sc. Physics (Computational Physics)
  2. M.Sc. Life Sciences (specialization in Bioinformatics)
  3. M.Sc. Chemistry (Computational Chemistry)
  4. Ph.D. in Computational Sciences


Research Highlights

The faculty members associated with the Department are involved in high quality computational research in following fields as under:

    1. In silico investigation of confined water properties
    2. Molecular modelling and dynamics of Bacterial membrane
    3. Homology modelling and in-silico structural analysis of proteins
    4. CPU-GPU hybrid computing
    5. Modelling and investigation of mechanism of arsenate metabolism by using QM and QM/MM methods
    6. Computer simulation studies of Swelling and Dissolution of Lignocellulosic
    Biomass in Ionic Liquids

The Department has purchased and installed various commercial softwares such as Schrodinger, Gaussian and Amber on high speed workstation. Moreover, open soruce softwares are also installed on the computer desktops. These facilities are being used by students and faculties of the different centres to pursue their research.