1*Assist Prof. in Physical Chemistry, Karbala Directorate of Education, Karbala, IRAQ. Email: nedaa.aljbory@gmail.com
Molecular simulation is a set of modern computational techniques and a powerful tool for understanding the properties of molecules and biological systems at the atomic level. Its aim is to understand and predict the behavior and properties of these complex molecules and systems. The accuracy of the information depends on the quality of the software used, the precision of the computers, and the approximations used, especially Born-Oppenheimer approximation. This article aims to review the developments in molecular modeling and attempt to identify the best and most accurate techniques that provide information comparable to that obtained experimentally. It also summarizes the available literature and identifies the best techniques used to study physical and chemical properties. The article also aimed to highlight future prospects for understanding biological activity, the relationship between the chemical structure of drugs and antibiotic activity and side effects, and to identify gaps in research on this topic and attempt to address them with future research.
Keywords: Computational prediction accuracy, molecular simulation.
How to cite this article: Jasim NA. Computational challenges and prediction accuracy in molecular simulation. Int J Drug Deliv Technol. 2026;16(2): 822-824. DOI: 10.25258/ijddt.16.1.89
Source of support: Nil.
Conflict of interest: None