Local correlations in bio molecular systems

Third Place

Quantum chemistry techniques can only be used in small-scale systems and the structure of biomolecules like proteins cannot be effectively examined by them. So, it is essential to develop a workable solution that could be applied to larger systems. Finding such a solution will then enable us to investigate the structure of larger molecules like proteins.  The importance of understanding the three-dimensional (3-D) structure of proteins lies in their pivotal role in carrying out biological functions. Any modifications to the structures of proteins cause biological dysfunction and disease. The provided 3-D model taken from the protein data bank (PDB 4UDF) represents human parechovirus (HPeV) neutralized by human monoclonal antibodies derived from the cryo-EM technique by Shakeel, S et al. HPeV plays a significant role in the central nervous system and neonatal sepsis, particularly in children. Targeting this virus with therapeutic agents requires an understanding of its functional structure. In my thesis project, we are interested to investigate the electronic structure of amino acids as the building block of proteins by utilizing advanced quantum chemistry methods. The findings of this study can be extended to larger systems, like proteins, and consequently may have applications in drug design and development.