UBio-MolFM: Enabling Biomolecular Dynamics at DFT Accuracy and $10^5$ Atoms with One Untuned Potential

Lin Huang, Frank Peng, JiaJun Cheng +8

Ion conduction, membrane permeation and metal recognition hinge on electronic structure, yet first-principles simulation reaches only hundreds of atoms. UBio-MolFM lifts that ceili…