Computational chemistry

Computational Chemistry

Computational Chemistry

In the Computational Chemistry division we strive to understand complex chemical phenomena such as computing host-ligand binding affinities with a primary focus on cyclodextrin complexation. We are involved in all stages of ligand-binding affinity calculations from force-field development to the prediction of binding affinities.

We are also interested in the complex interaction between molecules and light. We use multi-scale methods in most projects where important parts of the system using density functional theory (DFT) and the remaining parts are treated classically.

4-nitrophenolate shown as 2D depiction and 3D structure with molecular orbitals.

Figure Text: 4-nitrophenolate shown as 2D depiction and 3D structure with molecular orbitals.

As an extension to the above, we are also deeply invested in understanding the transfer of energy between chromophores in larger and more complex systems with biological relevance such as the Fenna-Matthew-Olsson complex

We are especially interested in developing tools that removes the complexities of running such calculations and have made numerous efforts in this regard. Please visit our github repository for more details.

We are in the early stages of applying machine learning methods to many aspects of our computational works in collaboration with our international partners.

Research areas