Published July 27, 2022
| Version v1
Dataset
Open
Molecular dynamics dataset of Synaptotagmin-1
Description
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.
Files
Files
(14.7 GB)
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md5:bac29fbe9a44e25260d58fdd91e3aae3
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Additional details
References
- 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.