Machine learning is rapidly transforming molecular dynamics simulations by enabling the construction of highly accurate interatomic potentials derived from high‐level quantum calculations. This ...

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 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 ...

Dynamin is a protein that plays a central role in endocytosis—the process where cells internalize substances by wrapping them ...

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 ...

In a systematic review published in Progress in Biophysics and Molecular Biology, researchers presented an overview of factors influencing emerging infectious diseases (EIDs), particularly human ...