Training configurations from the 'random' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dyn
Materials and methods, in depth description of the Topo II cycle, additional control experiments and the theoretical model. Additional figures, mainly regarding the characterization of the cantilever
All input and parameter files for Molecular Dynamics simulations, Constant pH Molecular Dynamics simulations and all python codes used for analysis can be found here.