Theoretical Calculation of Antigen-Antibody Interactions for the Development of Antibody Based Filters

Antibody-antigen interactions play a major role in many biological systems and can be used in sensors to capture target molecules. We investigated, as an example, the interaction behaviour of Picloram, a herbicide, which can contaminate fresh water supply, and its corresponding antibody. Antibody 3D homology modelling and antigen-antibody docking calculations followed by quantum mechanical calculations were used to understand antibody structures and binding mechanism, and to calculate antibody-antigen interaction energies. This study will guide experimental studies to develop antibody based filtration technique.