A milestone report from the University of Kansas appearing this week in the Proceedings of the National Academy of Sciences proposes a new technique for modeling molecular life with computers.

Molecular kinetic modeling in petroleum processing represents a critical advancement in understanding the intricate reaction mechanisms at the molecular level, thereby enhancing process optimisation ...

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 ...

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

Computational Chemistry is the study of complex chemical problems using a combination of computer simulations, chemistry theory and information science. Also called cheminformatics, this field enables ...

CP2K is a widely used open-source package for atomic and molecular simulations, including AI training data. A new overview ...

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 from the Massachusetts Institute of Technology (MIT) Jameel Clinic for Machine Learning in Health have announced the open-source release of Boltz-2, which now predicts molecular binding ...

Uncovering mechanisms regulating immune system responses is key to strengthening and redirecting them whenever necessary in cancer and infections as well as understanding autoimmune diseases. However, ...

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 ...

Sapio Sciences, the science-aware ™ AI lab informatics platform, today announced the availability of trusted, third-party ...