Computational Biomolecular Research

We are keen on understanding the mechanisms of enzyme catalysed reactions
employing QM/MM technique. Carbonic anhydrases specifically facinate
us due to their carbon capture properties. To address protein engineering problems,
we use a combination of hybrid electronic structure calculations,
classical force-field simulations and machine learning
to unravel the underlying biophysical-biochemical processes
governing protein stability, dynamics and reactivity.

Computational Catalysis

We use DFT calculations to develop insights into the working
of heterogeneously catalysed reactions. Development of free energy
landscapes of reactions involving carbon capture and utilisation,
clean energy and environment and certain organic reactions are
actively pursued by the research group. Using electronic structure
calculations, we have developed insightes into the working of
the catalysts reported for carbon dioxide hydration,
Suzuki reaction, CO oxidation, formic acid oxidation and
NO_x reduction.

Computational Materials Research

Using electronic structure calculations,
we have developed structure-property relationships
governing the catalytic activities of transition metals,
transition and rare-earth oxides and carbonaceous materials.
Our recent focus has been on understanding the behaviour of
transition metal clusters which have been reported to exhibit
exceptional catalytic activities. Our DFT calculations with
catalytic materials enable rational design of
materials. We probe the effects of electronic structure of materials
using state-of-the-art computational methods involving
high-performance computing platforms.