Theoretical studies on structural properties of unnatural genetic systems unconventional peptide synthesis pathways and functional molecular machines

Abstract

The objective of the thesis work is focused on the application of computational methods to understand the molecular-level features related to specific unconvenetional biochemical processes. The work amalgamates quantum mechanical (QM) calculations and molecular dynamics (MD) simulations to analyze the properties of unnatural genetic alphabets and functional non coding RNA machines. Further, QM calucltions were used to decipher the cyclodipeptide synthesis pathways and noncovalent interaction between guaninidium cation with protein residues. newline