V Subramanain obtained his PhD in physics-biophysics from the University of Madras in 1993. He has carried out his postdoctoral research in the Department of Chemistry, Arizona State University, USA, during 1993–1994. He has made several significant contributions to the field of applied theoretical and computational chemistry, such as non-covalent interactions, structure and dynamics of biomolecules and designing of novel functional materials. Currently, he is developing two-dimensional van derWaal solids for electronic and catalytic applications. He was elected Fellow of the Indian Academy of Sciences in 2014.
Session 1B: Inaugural Lectures by Fellows/Associates
Chairperson: H S Mani, Chennai Mathematical Institute, Chennai
Classical molecular dynamics simulations have been carried out in an explicit solvent environment to understand the interaction between the single-walled carbon nanotube, graphene and boron nitride sheet, and α-helical peptides. Results reveal that these nanomaterials induce conformational changes in helical peptides. The breakage of hydrogen bonds has been observed in the chosen model peptides, which leads to conformational transitions, i.e. α → 310 → π →turns in different parts of the helical peptides. It is observed from the findings that there is a considerable decrease in the helical content of peptides upon interaction with carbon and boron nitride-based nanomaterials, which is in close agreement with the experimental findings. Further, a systematic attempt has been made to explore the relationship between the curvature of carbon nanomaterials and their α-helix-breaking tendency. Results show that the extent of helix breakage induced by the nanomaterials is maximum for the planar sheet materials.