| Abstract Scope |
Computational modeling is the main focus of my research group. The material systems we investigated were mostly simple crystals, both organic, inorganic and ceramics. They also include non-crystalline materials such as glasses, liquids, and their mixtures. Recently, study of metallic high entropy alloys is also initiated. These complex materials now include non-crystalline materials such as glasses, disordered materials, interfacial materials, liquids, and their mixtures. They can be organic, inorganics, metallic, and biomolecular materials.
In the last few years, we have shifted our interest to biomolecular systems which are inarguably one of the most complex subjects related to life and medical sciences. However, the techniques we developed can be easily adapted to biomolecular systems. Since 2020 we have been investigating COVID-19 spike protein and related subjects. I will give selected examples of computational modeling using the in house developed orthogonalized linear combination of atomic orbitals (OLCAO) package. |