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

Reverse micelles are nanoscale aggregates in which a polar core is encapsulated by a monolayer of surfactant molecules, spontaneously assembled within a non-polar solvent. They serve not only as ...

When water and ions move together through channels only a nanometer wide, they behave in unusual ways. In these tight spaces, ...

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 ...

The exascale- class Frontier supercomputer set a new standard for calculating the number of atoms in a molecular dynamics simulation 1,000 times greater in size and speed than previous simulations of ...

This study reveals carbon nanotubes with pH-switchable gates, enhancing our understanding of ion transport and offering ...

Beauty R&D is shifting toward “materials intelligence,” using AI and atom-level simulation to model ingredient interactions, cut trial-and-error, reduce waste, and speed the development of safer, ...

Computer simulations reveal that increasing the tail length of the biosurfactant surfactin creates more stable, spherical ...