Published March 5, 2026
| Version v1
Data paper
Open
Molecular simulations dataset of GH158(Pro)
Authors/Creators
-
1.
Brazilian Center for Research in Energy and Materials
Description
The following files are available in this repository:
1. The topologies used in all molecular dynamics simulations;
2. The coordinates and restart files from key steps;
1. The topologies used in all molecular dynamics simulations;
2. The coordinates and restart files from key steps;
3. Pseudopotentials, coordinates and restart files used in quantum mechanics / molecular mechanics simualtions;
4. Metadynamics inputs including the utilized parameters;
5. Medoids and trajectory generated with Principal Component Analysis.
Files
apoenzyme.zip
Files
(26.2 GB)
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