| خلاصه مقاله | Molecular dynamics (MD) simulations provide a virtual stage where the behavior of biomolecular entities can be observed at an atomic level, unveiling dynamic interactions, conformational changes, and binding events that are often inaccessible through traditional experimental methods. By simulating the trajectory of molecular movements over time, researchers gain insights into the structural dynamics, stability, and energetics of biomolecular systems – insights that are paramount in rational bio-drug design. In the context of prophylactic and therapeutic bio-drugs, including vaccines, MD simulations enable the exploration of protein-ligand interactions, aiding in deciphering binding modes and affinities. This invaluable information contributes to the identification and optimization of potential drug (or vaccine) candidates, thus expediting the development process and reducing the need for resource-intensive trial-and-error experimentation. The intricate interplay of molecular forces unveiled by simulations offers a platform to design bio-drugs, vaccines included, with enhanced safety and specificity, thereby minimizing side effects. Moreover, these simulations facilitate the comprehension of drug resistance mechanisms and provide a foundation for devising strategies to overcome them, ultimately paving the way for more effective and durable treatments. |