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 become an indispensable tool for understanding the behaviour of complex systems at the atomic scale. These simulations enable researchers to probe the movement of ...

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 ...

Researchers have used machine learning and supercomputer simulations to investigate how tiny gold nanoparticles bind to blood proteins. The studies discovered that favorable nanoparticle-protein ...

In a recent study published in Molecular Systems Biology, researchers demonstrated that advances in modeling protein-ligand interactions using machine learning-based approaches are needed to exploit ...

Sandia National Laboratories announced today a new speed record in molecular dynamics simulation. A collaborative research team ran simulations using the Cerebras Wafer Scale Engine (WSE) processor ...

Scientists have found a way to see ultrafast molecular interactions inside liquids using an extreme laser technique once ...

The cover image of 10/2024 issue of Bioconjugate Chemistry, displaying a tunable ligand-protected gold nanocluster as a drug delivery system with high affinity to integrin αvβ3, a key regulator of ...