openalexbioRxiv (Cold Spring Harbor Laboratory)2026-07-23
pHaseMD4AI: Phase-Space Dynamics Dataset with Chemical and pH Perturbations for Physically and Kinetically Consistent Biomolecular AI
Tiefeng Song, Yixin Guo, Jiahao He, Zheyi Liu, Minying Low, Keying Wang, et al.
Protein function emerges from dynamic conformational ensembles and transitions that are challenging to characterize experimentally and computationally. Recent advances in generative AI have created new opportunities for learning molecular thermodynamics, kinetics, and conformatio…