Published July 23, 2023
| Version v1
Dataset
Open
Input parameters and output trajectory files for manuscript "Inhibitory Activity of Flavonoid Scaffolds on SARS-CoV-2 3CLPro: Insights from the Computational and Experimental Investigations"
Authors/Creators
- 1. Chiang Mai University
- 2. Sakon Nakhon Rajabhat University
- 3. Maejo University
- 4. Khon Kaen University
Description
Input parameters used for molecular dynamics simulations on GROMACS 2022 software and the output trajectory files for calculating binding free energy, in the manuscript with the title: "Inhibitory Activity of Flavonoid Scaffolds on SARS-CoV-2 3CLPro: Insights from the Computational and Experimental Investigations"
Notes
This research project was supported by the National Research Council of Thailand (NRCT) (grant numbers N35A650136 for PM and N41A650086 for NK), and Fundamental Fund 2023 (grant number FF66/010 for PM).
Files
baicalein.zip
Files
(982.5 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:4cd023da37a7bc84b732ffc3835e7baa
|
196.7 MB | Preview Download |
|
md5:d4f960c77bab8987bdd7d1899625d162
|
196.5 MB | Preview Download |
|
md5:b185d73d3a9b62e1b356408b7f239920
|
196.7 MB | Preview Download |
|
md5:67fea18da06f478a12c094edf9a90057
|
196.0 MB | Preview Download |
|
md5:b209dd44ef3ec2a8a8294e62b5c70801
|
1.1 kB | Preview Download |
|
md5:660d6bd69ae961bf54aca64523bbe9fc
|
196.5 MB | Preview Download |