Our research work involves computational modeling of systems and experimental prediction of their properties in real-life as well as therapeutic applications. With physical chemistry as our core, we work in two fields, i. e. material and biomolecular chemistry. Density Functional Theory (DFT) and empirical force field based simulation methods are the majorly utilized in silico tools for our explorations. Our group focuses on developing and characterizing various porous frameworks (MOFs, COFs, ZIFs, etc.) with the aim to enable their suitable application in drug delivery, gas separation and storage, energy storage, chemical sensing and studying microscopic phenomena. Our group is also works on computer-aided drug design discovery, where we make use of molecular dynamic (MD) simulation and various informatics-based assessments, followed by their experimental validations, against various infectious and non-infectious diseases.