Molecular dynamics (MD) is a computational simulation of a complex biological system that describes motions, interactions, and dynamics at the atomic level by choosing a "force field" describing all the interatomic interactions and by integrating the Newtonian equations which give position and speed of atoms over time. The significance of computer simulations of macromolecules, which use classical mechanics principles to describe atom behavior, has been widely acknowledged in the field of drug discovery. Creative Biostructure utilizes advanced MD simulation technology to facilitate conformational dynamics studies of protein and protein-ligand, and we can combine MD simulation with molecular docking methods for in silico virtual screening.
https://drug-discovery.creative-biostructure.com/molecular-dynamics-simulation-p18
