Raw dataset for submitted publication Recognition of a DNA Four Way Junction by an M2L4 Supramolecular Metallocage, Inspired by a Simulation-Guided Approach

In this repository you will find: Original, unedited gel images shown in this work in TIF format. Original, unedited UV-VIS data in csv format. Original, unedited NMR data. Original, unedited mass spec data, compatible with MassLynx software. Simulation data including: All coordinate files for the compounds simulated; All simulations in .xtc format with corresponding .pdb or .gro starting frames, .tpr run files and .ndx index files Simulation files have been outputted with 1 ns per frame and waters removed to maintain reasonable file sizes. Representative videos of the simulations.