Published April 22, 2024 | Version v1
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Supporting files for "Simulation-Guided Conformational Space Exploration to Assess Reactive Conformations of a Ribozyme."

  • 1. ROR icon École Normale Supérieure - PSL
  • 2. ROR icon Institut de Biologie Physico-Chimique

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