Special Issue "Third Edition: Advances in Molecular Simulation".

The article discusses the field of molecular simulation, which has seen rapid growth due to advancements in computer efficiency and simulation methods. Molecular simulation allows for the modeling of complex systems and the study of physical, chemical, and biochemical phenomena. The article highlights the importance of combining quantum mechanics and classical physics in simulation methods. It also mentions the use of molecular dynamics simulations in biochemistry and molecular biology, as well as their applications in medicine, pharmacy, and food science. The article concludes by discussing the future potential of molecular simulations, including their use in nanotechnology and the potential impact of artificial intelligence. The special issue presented in the article focuses on the modeling of processes at interfaces, the determination of properties of modern materials, and the investigation of complex macromolecules. [Extracted from the article]