Achira Maloo received her MS Dual Degree in Computational Natural Sciences (CNS). Her research work was supervised by Prof. Deva Priyakumar. Here’s a summary of  her research work on Noncanonical base pair interactions in RNA: A benchmark study of CHARMM and AMBER:

The involvement of RNA in various cellular processes has led to an increased interest in understanding RNA structure. The tertiary structures of RNA molecules are formed by hydrogen-bonded non-canonical base pairs, which determine their stability and function. Studying these base pair interactions is critical for furthering our understanding of RNA. To this end, the RI-MP2 ab-initio method and two prevalent force fields, AMBER16 and CHARMM36, were assessed against the CCSD(T) ab-initio method for modelling non-canonical base pair interactions. The interaction energies of 41 base pairs of the cis- and trans- Hoogsteen-Hoogsteen, Watson Crick-Hoogsteen and Watson Crick-Watson Crick families were calculated. While both CHARM36 and AMBER16 overestimated the interaction energy for certain systems, CHARMM36 showed better statistical agreement with CCSD(T) results. The base pairs were categorized on the basis of the orientation of glycosidic bond, edge of interaction and constituent nucleobase. It was found that CHARMM36 performed better for base pairs with cis- conformation, and when the Watson Crick edge was involved in the interaction.