Both computational chemistry and molecular simulations are methods of computing molecules through computer algorithms and models to investigate the structure and properties of the molecules of interest. [1] Both are methods to study the properties and structures of molecules under conditions that can be studied without the need for experiments. Since the outbreak of the new crown pneumonia epidemic, and especially since the large-scale outbreak of the COVID-19 in late 2022 in mainland China, the demand for febrile and analgesic drugs by the general population has increased, and the understanding and study of these drugs has become more important. However, the wide variety of drugs and the complex and demanding requirements of the experimental environment have hindered the understanding of these drugs. In this paper, I will perform molecular simulations of the major components of these drugs using computational chemistry to investigate the various chemical properties of these major components in a cost-effective manner.
