Supporting files for "Simulation-Guided Conformational Space Exploration to Assess Reactive Conformations of a Ribozyme."

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: [e-mail] and [e-mail]