This dataset contains all-atom molecular dynamics trajectories of synaptotagmin-1 C2A (calcium free). Each trajectory is 2 µs long and the total cumulated simulation time is 184 µs. Details, including the molecular dynamics setup, are given in Hempel, T.; Plattner, N.; Noé, F. Coupling of Conformational Switches in Calcium Sensor Unraveled with Local Markov Models and Transfer Entropy. J. Chem. Theory Comput. 2020, 16 (4), 2584–2593. https://doi.org/10.1021/acs.jctc.0c00043.

{"references": ["Hempel, T.; Plattner, N.; No\u00e9, F. Coupling of Conformational Switches in Calcium Sensor Unraveled with Local Markov Models and Transfer Entropy. J. Chem. Theory Comput. 2020, 16 (4), 2584\u20132593. https://doi.org/10.1021/acs.jctc.0c00043."]}