Computational Chemistry

concepts · 2 notes linked

Related: Amber · Charmm · Molecular Dynamics · Protein Folding · Free Energy Calculations · Meta · Meta Fair · Molecular Property Prediction

Notes

• A primer on molecular dynamics — End-to-end introduction to MD simulation workflow, force fields, and free energy methods
• Sharing new breakthroughs and artifacts supporting molecular property prediction, language processing, and neuroscience — Meta FAIR releases OMol25 dataset, UMA model, Adjoint Sampling, and brain language study