About Us

Activities of the Centre for High Computing are originally part of the Chemical Laboratory, under Inorganic and Physical Chemistry Division of CSIR-CLRI. The Centre for High Computing was initiated and pioneered by Prof. V. Subramanian. It started with a modest investment in computers and software. Later, high-performance computing clusters (HPCC) were added along with necessary software with funding from CSIR-CLRI, the Department of Science and Technology (DST), the Department of Biotechnology (DBT), and the Board of Nuclear Research (BRNS). Contemporary Research topics in chemistry, including the mechanism of tanning, biophysics, including collagen and materials sciences, are investigated using Quantum Mechanics (QM) based ab initio electronic structure theory (wave functional theory, WFT), Density functional theory (DFT), Classical Mechanics based Molecular Mechanics (MM), Molecular Dynamics simulations (MD) and Combined QM/MM methods.

The Centre presently consists of two research groups working in the cutting-edge research areas of computational biology and chemistry.

The following R&D activities have been pursued in this laboratory:

Computational Biology

• Computational Simulation of Collagen (from biology as well as leather processing perspective)
• Computational Biomaterials (for both skin and bone applications)
• Mechanistic understanding on the Design and Development of Antiviral Compounds
• Multiscale Simulation of Biomolecular Systems

Computational Chemistry

• Electrochemical Energy storage (Li/Na ion batteries)
• Computational Catalysis (thermochemical and electrochemical)
• Chemical Reaction Engineering (Mechanisms and Pathways)
• Chemistry of Sustainable Leather