A research team from the University of Xiamen has developed a machine learning potential specifically for Pt-water interfaces. This research harnessed machine learning molecular dynamics to uncover ...

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 ...

AI and machine learning are revolutionizing drug discovery, development, and lifecycle management, addressing industry ...

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 ...

An international team led by Einstein Professor Cecilia Clementi in the Department of Physics at Freie Universität Berlin introduces a breakthrough in protein simulation. The study, published in the ...

A research team at the University of Xiamen has created a machine learning potential for Pt-water interfaces. This study used molecular dynamics machine learning to uncover the complex interactions at ...

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 ...

Conducting polymers have emerged as a pivotal class of materials for advanced optoelectronic applications owing to their tunable molecular structure, ...

Imagine being able to program materials to control heat like you can control a light with a dimmer switch. By simply squeezing or stretching the materials, you can make them hotter or colder.