From quantum connectivity to biological networks: A window into proteins*

While the backbone topologies of protein structures are well understood, a general overarching framework built from the crucial side-chain interactions between the constituent amino acids is not as well-developed. I will present a multidisciplinary approach for characterizing side-chain based protein structure networks. Using a historical context, I will describe the manner in which it synthesizes concepts from quantum physics and chemistry, the biology of polymer conformations, matrix mathematics, and percolation theory. I then discuss a method for constructing the protein structure network and mining the wealth of static, dynamic and evolutionary information contained in the graph spectra of key proteins involved in human health and disease. Finally, as an illustrative example, I will demonstrate the insights that the network approach combined with dynamics can provide in the case of the SARS-CoV-2 spike protein in terms of traits implicated in the virulence exhibited by the current global pandemic. 

In collaboration with:Smitha Vishveshwara, Moitrayee Bhattacharyya, Vasundhara Gadiyaram, Sambit Ghosh, Arinnia Anto, Anushka Halder, Anasuya Dighe, Varsha Subramanyan.