This repository contains the necessary code to conduct analysis and reproduce the images from the work Similarities and Differences in Ligand Binding to Protein and RNA Targets: The Case of Riboflavin, DOI:10.1021/acs.jcim.4c00420.
The precalculated results are stored in the data folder.
Input files to perform the simulations, along with the output trajectories that we generated in our work are freely available at http://doi.org/10.5281/zenodo.10797206