Editorial: Molecular level atomistic and structural insights on biological macromolecules, inhibition, and dynamics studies

Atoms are the fundamental components of matter, and when they come together, they create molecules. These molecules can then join to create intricate biological structures. Having a deep understanding of how moleculesbehave at the atomiclevelhas had a significant influence on the pharmaceutical, biotechnology, and chemical sectors (De Vivo et al. 2016). In various scientific disciplines such as chemistry, physics, materials science, and biology, it is essential to thoroughly examine and comprehend the behaviour, structure, and interactions of atoms and molecules (Selvaraj et al. 2023). In particular, researchers are uncovering novel enzyme structures using different experimental and computational techniques. These methods provide a detailed understanding of how enzymes function at the atomic level, their mechanisms, their roles in reactions, and how they can be inhibited (Carvalho et al. 2014). The atom-level illustrations primarily emphasize enzyme kinetics, inhibition, and the analysis of mutations and conformational changes using quantum mechanical and molecular dynamics techniques (Liu et al. 2018). By uncovering the atomic details of the macromolecule, we can gain insights that will aid in the identification of new agonists or antagonists. This, in turn, could lead to the development of potential drug candidates for the treatment of different diseases (Yu and MacKerell 2017). In order to develop a new inhibitor that specifically targets a particular protein, it is essential to thoroughly understand how the active site of the target protein interacts with frontiersin.org Frontiers in Molecular Biosciences 01 Selvaraj et al. 10.3389/fmolb.2024.1362215 potential inhibitors. The main goal in designing a new inhibitor is to fully comprehend the molecular interactions between the inhibitor and the target, improve these interactions to ensure a strong bindingandspecificity, andrigorously test theeffectiveness and safety of the inhibitor (Li and Kang 2020)