Computational Discovery and Design

The peptide sequence space is vast and to capture its chemical diversity at varying lengths scales is impossible through experimental methods. We use in-silico investigation of peptides. We, in collaboration with Tuttle lab, have developed precise ways of investigating peptide conformations, adducts and consequent supramolecular assembly using both atomistic and coarse grain simulations. The group utilizes molecular dynamics simulations to investigate and substantiate experimental properties and their molecular connections. The computational approach seamlessly integrates with experiment in a predictive and exploratory fashion. We utilize open-source codes for these such as GROMACS and NAMD.

Representative work: