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 ...

Molecular dynamics simulations have emerged as an indispensable tool in modern biomedical research, particularly in the study of protein kinases. This computational approach permits detailed ...

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 ...

Automatically numbering and weighting electronic states instead of taking averages improves estimates of target molecular orbitals.

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 ...

Establishing a new quantum mechanics/molecular mechanics design principle based on electronic-state responses.

Scientists have developed an AI system that can rapidly predict complex defect patterns in liquid crystals, cutting simulation times from hours to milliseconds. The approach could transform how ...

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 ...

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 ...

Computer simulations reveal that increasing the tail length of the biosurfactant surfactin creates more stable, spherical ...

Beauty R&D is shifting toward “materials intelligence,” using AI and atom-level simulation to model ingredient interactions, cut trial-and-error, reduce waste, and speed the development of safer, ...