Molecular Dynamics Simulations in Signal Validation
Debanjan Dey, Anoop Kumar · 2024
Molecular dynamics (MD) are being widely used in the early phases of drug discovery to identify promising drug candidates against particular targets as well as intra- and intermolecular motion of biological molecules. The use of such techniques among researchers is increasing day by day, but there is a lack of knowledge and confidence among researchers regarding the accuracy of these techniques. Therefore, it is important to understand the role of MD studies in drug discovery. In this chapter, we discuss MD simulations, available software, steps involved, and parameters. The applications of MD in the validation of signals are discussed. Finally, current challenges and future perspectives are also discussed.