Published February 14, 2023
| Version v1
Journal article
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MST1–4 and SIK2 with MR24 and MR26
- 1. University Hospital Tübingen, Dept. of Internal Medicine VIII, Otfried-Müller-Str. 14, 72076 Tübingen, Germany; eSchool of Pharmacy, University of Eastern Finland, Yliopistonranta 1, 70210 Kuopio, Finland
Description
The attached archives contain 5 replicas of a simulated system (1μs each) with the naming as following: MSTnumber_MRnumber.
For each simulated system is attached an additional archive with the raw data on MSTnumber–MRnumber interactions in the *.dat format separated for interaction components (i.e. Hydrophobic interactions/Hydrogen Bonding) for concatenated trajectories with a total length of 5μs each. Furthermore, the *.csv files provide the raw MM-GBSA output for concatenated trajectories of a given system.
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