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 ...

For more than three decades, researchers have used a particular simulation method for molecular dynamics called Ab initio molecular dynamics, or AIMD, which has proven itself to be the method most ...

Unlock the full InfoQ experience by logging in! Stay updated with your favorite authors and topics, engage with content, and download exclusive resources. Senyo Simpson discusses how Rust's core ...

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 ...

In the early 1970s, physicists and physical chemists started to use molecular dynamics simulation to study the behaviour of simple substances such as water and liquids formed from noble gases. Martin ...

Enzyme catalysis includes complex processes such as the transport of substrates to the active area, selective catalysis of chemical reactions, and product release. Any chemical or non-chemical process ...

We think that waferscale computing is an interesting and even an inevitable concept for certain kinds of compute and memory. But inevitably, the work you need to do goes beyond what a single wafer’s ...

Researchers have made a meaningful advance in the simulation of molecular electron transfer -- a fundamental process underpinning countless physical, chemical and biological processes. The study ...