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 ...

Configurational entropy quantifies the number of accessible molecular arrangements within a system and is a critical parameter in understanding thermodynamic properties, binding affinities and ...

Molecular dynamics simulations have emerged as an indispensable tool in modern biomedical research, particularly in the study of protein kinases. This computational approach permits detailed ...

Scientists have identified and demonstrated a method to process a plant-based material called nanocellulose that reduced energy needs by a whopping 21%, using simulations on the lab's supercomputers ...