Keying Wang

pHaseMD4AI: Phase-Space Dynamics Dataset with Chemical and pH Perturbations for Physically and Kinetically Consistent Biomolecular AI

P pHaseMD4AI is presented, a molecular dynamics dataset that combines a globally equilibrated peptide branch with a protein-scale constant-pH molecular dynamics (CpHMD) branch spanning hundreds of soluble proteins and provides a resource for developing and benchmarking molecular machine learning methods.