Research interest:Explore the field of computational material science and integrate it with biocatalysis to serve as an aid for designing economical and efficient novel catalysts that can be applied to convert hazardous gases into energy fuels and identify the activity descriptors to predict the catalytic efficacy of these conjugate systems.Expertise:(1) Studying the electronic structure of molecules and solid state systems using Density Functional Theory.(2) Exploring the kinetic feasibility of potential computationally designed catalysts applying Transition State Theory (Nudged Elastic Band), Microkinetics (kinetic Monte-Carlo), etc. for homogeneous and heterogeneous processes.(3) Developing structure-activity relation based predictive models using Machine Learning based approaches (SVM model, Artificial Neural Network, Logistic Regression, etc.)(4) Studying the drug-membrane interactions using atomistic Molecular Dynamics simulations and mapping out their thermodynamic landscape using Enhanced Sampling methods (umbrella sampling and metadynamics).(5) Force field development for novel bio-mimetic drug molecules.