Drawing on foundational principles in equilibrium statistical mechanics, loosely speaking, “maximal freedom under minimal constraint,” we derived classical equations of motion for atomistic molecular ...

In this potentially valuable computational study, the authors conducted atomistic and coarse-grained simulations to probe the temperature-dependent phase behaviors of ELF3, a disordered component of ...

Cerebras CS-2 blows the Frontier SuperComputer out of the water for molecular dynamics simulation Instead of scaling AI training to produce more accurate answers, chain-of-thought reasoning ...

Researchers have used machine learning and supercomputer simulations to investigate how tiny gold nanoparticles bind to blood proteins. The studies discovered that favorable nanoparticle-protein ...

The studies discovered that favorable nanoparticle-protein interactions can be predicted from machine learning models that ...