Elucidation of the Mechanism of Partial Activation of EPAC1 Allosteric Modulators by Markov State Modelling - Ensemble datasets

The conformational ensembles for EPAC1 in each of the seven studied systems. Zip archives each contain 10k PDB files, weighted by the conformational stationary probabilities derived from the relevant Markov State Model. Code used to generate data can be found at https://github.com/michellab/AMMo.

Powell, F., & Michel, J. (2025). Elucidation of the Mechanism of Partial Activation of EPAC1 Allosteric Modulators by Markov State Modelling - Ensemble datasets. Zenodo. https://doi.org/10.5281/zenodo.14901404