A view inside the trapped-ion quantum computer that carried out a first-of-its-kind simulation of molecular chemistry. A single atom has performed the first full quantum simulations of how certain ...

Recent advances in nucleation dynamics and molecular simulations have considerably refined our understanding of phase transition mechanisms. At its core, nucleation involves the spontaneous formation ...

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 ...

Quantum simulations are pushing physicists to rethink what it means for an atom to move. In new work on a quantum computer, researchers report vibrational patterns where atoms seem to oscillate yet ...

Molecular dynamics simulations and free energy calculations of the self-assembly process of carbon nanotube porins reveal ...

The graphite found in your favorite pencil could have instead been the diamond your mother always wears. What made the difference? Researchers are finding out. Subscribe to our newsletter for the ...

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 ...

Researchers test state-of-the-art models on diverse RNA structures, opening doors for RNA-based therapies and drug design Ribonucleic acid (RNA) is one of life’s most versatile molecules, with roles ...