Computational chemistry review article

Abstract

In the ever-evolving realm of chemistry, the challenges of experimental procedures, including high costs and time constraints, have necessitated the exploration of alternative methodologies. Computational Chemistry, underpinned by algorithms, physical theories, and artificial intelligence (AI), has emerged as a promising avenue, offering insights into molecular structures and interactions without the need for physical experiments. This review delves into the intricacies of Computational Chemistry, highlighting its advantages over traditional experimental methods, especially in the context of the EGFR genome and drug preparation. Furthermore, the principles of molecular dynamics simulations, rooted in Newtons second law, are elucidated, emphasizing the pivotal role of force fields in simulating molecular behaviors. The application spectrum of molecular dynamics, from drug discovery to material design, is explored, showcasing the transformative potential of integrating AI in these domains. The synergy between AI and molecular dynamics promises a future where molecular behaviors are understood with unprecedented depth and speed, paving the way for rapid innovations in drug discovery, material design, and beyond.