Published May 23, 2024
| Version v1
Dataset
Open
MD trajectories related to publication: 3-Hydroxy-6H,7H-chromeno [3,4-c]chromene-6,7-dione is a new multienzyme substrate for studying glucuronidation, sulfonation and lactone hydrolysis.
Contributors
Project manager (2):
Researcher (10):
Supervisor:
-
1.
University of Eastern Finland
-
2.
University of Lisbon
- 3. University of Jyväskylä
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4.
University of Helsinki
- 5. Admescope Ltd, Oulu
Description
MD simulation raw data of 3 isoforms of paraoxonases (PON1, PON2 and PN3) related to publication: "3-Hydroxy-6H,7H-chromeno [3,4-c]chromene-6,7-dione is a new multienzyme substrate for studying glucuronidation, sulfonation and lactone hydrolysis."
Zipped tar archive (linux-tgz file) containing Desmond simulation trajectories of paraoxonase insoforms 1-3 in complex with 3-Hydroxy-6H,7H-chromeno [3,4-c]chromene-6,7-dione. Archive includes raw data of 5 replicas [0.75 us each] merged to single gromacs format xtc trajectories accompanied with topology cms-file.
Files
Files
(4.5 GB)
| Name | Size | |
|---|---|---|
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md5:912164e753d99cbac78d82bb033e61af
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4.5 GB | Download |