|
Activities of Centre for High Computing are originally part of Chemical Laboratory, under Inorganic and Physical Chemistry Division of CSIR-CLRI. It started with modest investment for computer and software. Later, high performance computing clusters (HPCC) were added along with necessary software with funding from CSIR-CLRI, Department of Science and Technology (DST), Department of Biotechnology (DBT), Board of Nuclear Research (BRNS). Contemporary Research topics in chemistry including 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) and Density functional theory (DFT) and Classical Mechanics based Molecular Mechanics (MM), Molecular Dynamics simulations (MD) and Combined QM/MM methods.
The following R&D activities have been pursued in this laboratory:
- Hydrogen bonding and non-covalent interaction
- Stabilization of collagen and interaction of collagen with tannins
- Interaction of collagen with collagenase
- Conceptual Density Functional Theory and its application to QSAR and Chemical Reactions
- Design and development of 2D materials (Solid State Physics)
- Interaction of 2D materials with biomolecules including collagen
- Catalysis: Heterogeneous catalysis of 2D materials and organic reaction mechanism
- Organic electronic materials
- Computational Drug discovery
|