Understanding the structure-property relationships of amino acids-the molecular building blocks of life

Amino acids are significant molecular building blocks of proteins, whose structures only differ in their side chain 'R-' groups. This thesis revealed the significant electronic structures, properties and dynamics of the amino acids under isolated and defined environmental conditions. The state-of-the-art theoretical approaches, in collaboration with experiments, are employed. The results presented are useful for a more systematic understanding of the impacts of inter- and intra-molecular interactions on the structure-functionalities of the amino acids. Such details are fundamentally important for the design and development of novel molecular entities in different areas of science, from medicinal sciences to material sciences.