2025
Molecular Dynamics data: Dual inhibitory activity of bioactive compounds from Chlorella vulgaris against COX-1 and NIK
Sahoo, Sthitaprajna
Description
File specificationCOX-1.zip: MD data of 3 complexes (MXM, C8, and C4)NIK.zip: MD data of 3 complexes (OWC, C8, and C4)How to use a trajectoryThis data can be used using GROMACS 2022 or a higher version. The conformational changes can be visualized using PyMOL.If you have any questions, please feel free to contact the authors.
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Publication Details
Subfield
Organic Chemistry
Field
Chemistry
Domain
Physical Sciences
Confidence Score
47%
Source
Scholar Data Model
Keywords
Molecular Dynamics SimulationDrug discoveryComputational Biology