Alladi Ramakrishnan Hall

Thesis Synopsis: Analyzing Peptide Conformations via Recursive Distributional Optimal Transport Theory

Vigneshwaran Kannan

IMSc

We introduce the Recursive Distributional Optimal Transport (RDOT) method to efficiently explore the extensive configurational spaces of extended peptides. The RDOT approach employs a fusion and truncation technique to preserve only relevant states, allowing the generation of torsional angle distributions of the backbone, even with a limited amount of Protein Data Bank (PDB) data available. This method leverages the advantages of optimal transport theory to manage the complex multidimensional data characteristic of peptide structures. To validate the concept of RDOT, we applied it to a collection of hexapeptide sequences, decapeptide sequences, and an 18-residue sequence. Our findings indicate that RDOT effectively maps the structural conformational landscapes of these peptides, offering detailed insights into their potential configurations. This approach not only demonstrates the practicality of RDOT but also underscores its potential as a powerful tool for comprehending the conformational behavior of extended peptide sequences.