Simulating how atoms and molecules move over time is a central challenge in computational chemistry and materials science. Classical machine learning approaches to molecular dynamics (MD) encode ...

Researchers from BIFOLD and Google DeepMind have developed MD-ET, a transformer-based molecular dynamics model that omits traditional physics constraints like energy conservation and equivariance.

Recent breakthroughs in AI, quantum computing, and advanced microscopy are redefining how scientists simulate and visualize molecular systems. New methods capture long-range atomic interactions, model ...

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 ...

Quantum spin liquids are fascinating states of matter where magnetic spins stay disordered, defying the usual rules of magnetism. Scientists have made an exciting discovery about one such material.

Structural alterations in the genome, particularly those leading to fusion oncogenes, represent cornerstone events in the biology of both solid and ...