In the pharmaceutical discovery process, understanding a drug’s residence time—the duration a molecule remains bound to its ...

Molecular Dynamics Simulations are grounded in classical mechanics, particularly Newton’s laws of motion, to predict how particles move within a system. The force acting on each atom is calculated ...

Molecular dynamics simulations offer a detailed atomic-scale perspective of liquid interfaces, enabling researchers to probe structural and dynamical properties that govern the boundary between ...

Molecular dynamics (MD) simulations have emerged as an indispensable tool for elucidating the underlying atomistic mechanisms in sintering processes. By tracking individual atoms and their ...