Published April 22, 2024
| Version v1
Dataset
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Supporting files for "Simulation-Guided Conformational Space Exploration to Assess Reactive Conformations of a Ribozyme."
Description
The archived folder contains the trajectory reported in the paper "Simulation-Guided Conformational Space Exploration to Assess Reactive Conformations of a Ribozyme" by S. Forget, E. Duboue-Dijon, G. Stirnemann, J. Chem. Theory Comput. 2024, as well as all the input and force field files necessary to repeat the simulations, using the Gromacs software.
The Subdirectory "Procedures" contains:
- the explicit descriptions of the equilibration procedures with the mdp parameter files of each equilibration steps.
- 3 scripts which are run to generate the replicas of REST2 simulations.
For any additional information, the authors can be contacted by email: selene.forget@gmail.com and guillaume.stirnemann@ens.psl.eu
Files
SI_forgetJCTC2024.zip
Files
(7.6 GB)
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md5:81c561463c4b658ea6a8fef6eb6d921e
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Additional details
Dates
- Accepted
-
2024-06