Molecular dynamics simulations offer a detailed atomic-scale perspective of liquid interfaces, enabling researchers to probe structural and dynamical properties that govern the boundary between ...

Wafer Scale Engine Unlocks 1.1 Million Simulations Steps/Sec, Enabling Scientists to Perform Two Years’ Worth of GPU-Based Simulations in a Single Day on Cerebras SUNNYVALE, Calif.--(BUSINESS ...

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 ...

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

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 ...

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 ...

Shown here is an Illustration of predicted binding modes between a large, flexible ligand and its protein receptor, depicting the dynamics influencing the strength of the molecular interactions. By ...

Molten carbon can form into either diamond or graphite. A new study shows how graphite can sometimes form even under conditions that should lead to diamond. (Getty Images) The graphite found in your ...

A newly developed generative AI model is helping researchers explore protein dynamics with increased speed. The deep learning system, called BioEmu, predicts the full range of conformations a protein ...

Over the past decade, structural biology has been profoundly transformed by advances in computational power, algorithmic ...

Water behaves in remarkable ways when heated and pressurized beyond its critical point. Under these extreme conditions, known as supercritical water, it no longer acts like an ordinary liquid. Instead ...

Subscribe to our newsletter for the latest sci-tech news updates. The new AI-powered workflow helps scientists identify which plant genes control the best microbial partnerships. This accelerates the ...