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 ...

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

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 ...

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 ...

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 ...

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 ...

Engineering researchers have successfully developed a quantum microprocessor chip for molecular spectroscopy simulation of actual large-structured and complex molecules. Quantum simulation enables ...

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 ...