Published November 5, 2021
| Version v1
Dataset
Open
Solvent sites detection from molecular dynamics in mixed solvents
Authors/Creators
- 1. Faculty of Exact and Natural Sciences, University of Buenos Aires
Description
In this zip file, you will find 3 molecular dynamics (MDs) that were run using the AMBER molecular dynamics package (https://ambermd.org/), and the necessary scripts to obtain the solvent sites.
The MDs correspond to the kinase and rubredoxin domains of protein kinase G from Mycobacterium tuberculosis.
Files
pkngSolventsSiteDetectionAmber.zip
Additional details
References
- Arcon, Juan Pablo, et al. "Molecular dynamics in mixed solvents reveals protein–ligand interactions, improves docking, and allows accurate binding free energy predictions." Journal of chemical information and modeling 57.4 (2017): 846-863.