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.

Quantum chemistry uses quantum mechanics for the first-principle exploration of chemical systems. In principle, all chemical phenomena can be studied by solving the Schrödinger equation, the ...

Excited state dynamics are essential for understanding fluorescence properties in molecules, impacting their application in technologies. Recent research explores how molecular structure and geometry ...

Distance geometry is an essential field in computational mathematics and structural biology, providing the theoretical foundation and practical algorithms required to reconstruct the three‐dimensional ...