Protein-Ligands Interactions

In this project we would like to explore the stepwise exact mechanism for the formation of malaria pigment from iron-protoporphyrins (heme) applying ab initio molecular dynamics (AIMD) simulations as well as novel detection methods. The formation of fatal malaria pigment occurs due to the dimerization of free heme. This happens due to the creation of two Fe-O bonds between central Fe-atom of one of the heme with the carboxylic O-atom of the other. The quinine based antimalarial drugs try to prevent the formation of Fe-O bonding by blocking the bonding sites of heme. Here we propose an alternative solution to prevent the formation of malaria pigment by facilitating the heme and metal-Nanoparticles interactions. We will also look forward for the activation energy of the Fe-O bond so that the reverse process of the dimerization could be established. The student will have a profound opportunity to learn a number of computational and theoretical spectroscopic techniques. Furthermore, there is an enormous possibility of collaboration with several experimentalists across the globe. The minimum requirement for this project is a master degree in Physics/Chemistry/Bio-Sciences or Nano-Sciences.