Published October 28, 2025
| Version v1
Dataset
Open
Dynamic pharmacophores unveil binding mode ensembles for classical partial agonists at the M2 receptor
Contributors
Data collector (2):
-
1.
University of Münster
Description
This dataset contains the MD trajectories for the folowing project: Dynamic pharmacophores unveil binding mode ensembles for classical partial agonists at the M2 receptor.
The dataset contains the trajectories of simulations of the M2 receptor in complex with the following ligands: QNB, NMS, iperoxo, pilocarpine, alvameline, cevimeline, and talsaclidine.
Each complex was simulated in triplicates for 1 µs each and consits of 20.000 frames each.
Files
Files
(22.7 GB)
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md5:ff053d772c4f529abda1b19df42cb4c9
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360.7 kB | Download |
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360.7 kB | Download |
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355.8 kB | Download |
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355.8 kB | Download |
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355.8 kB | Download |
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md5:3e82ffefe33e923d108609631e91418c
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1.1 GB | Download |
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md5:447deb379a5b4e8bcf96a862bca0f497
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1.1 GB | Download |
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md5:15755d01a0b3172dcb5c23c7ac393956
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md5:ef168cc23be449d0c05da17288de728c
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1.1 GB | Download |
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md5:9c67cc0a5dc3790d6aa5c7755ce44fac
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md5:4040ffd63233ebee8e3b9181b670c974
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md5:9bb661d0c5ea491f549f93d859c199ff
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md5:f026b681f897f4f26d2686885bfaa2fb
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360.5 kB | Download |
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md5:249704930292b83faccd0f2a13754b86
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360.5 kB | Download |
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md5:83dc95e9581403596b6465dd4aa6a78d
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1.1 GB | Download |
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md5:f631057faebed91003a7acdd5765fd57
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1.1 GB | Download |
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md5:731502231d856dbe0e348a20e48e4dfc
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1.1 GB | Download |
Additional details
Related works
- Is documented by
- Preprint: https://www.biorxiv.org/content/10.1101/2025.09.17.671681v1 (URL)
Funding
- Deutsche Forschungsgemeinschaft
- 407626949
- Joachim Herz Stiftung