Theoretical and computational study of properties and detoxification mechanisms of chemical warfare agents, toxic chemicals and enzyme inhibitors

Abstract

The thesis deals with the reaction mechanism, kinetics, molecular docking, simulation and thermochemistry of molecules having biological and toxicological interest. The high-level theoretical methods are used for accurate results and predictions.An introduction to the thesis is given in the first chapter for understanding the biological and toxicological chemistry. The second chapter describes briefly theoretical methods and techniques of computational chemistry. The rest of the chapters of the thesis are based on the published papers or on the manuscripts currently under consideration for publication. This thesis is a systematic presentation of the author’s original research works.Research was conducted under the supervision of Prof. Abhijit kr. Das of Spectroscopy division under SPS [School of Physical Sciences]Research was carried out under CSIR fellowship and gran