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

Research datakeyboard_double_arrow_right Dataset 22 Apr 2024 English Publisher:Zenodo

Authors: Forget, Sélène; Duboué-Dijon, Elise; Stirnemann, Guillaume;

doi: 10.5281/zenodo.11033970 , 10.5281/zenodo.11033971

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

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Abstract

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

Related Organizations

Institut de Biologie Physico-Chimique
France
École Normale Supérieure
France

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