Hello and thank you for your interest in our publication:

Supramolecular Recognition of a DNA Four Way Junction by an M2L4 Metallo-cage, Inspired by a Simulation-Guided Design Approach

In this repository you will find:

Experimental data including:
 - 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.
 - Original, unedited IR data in csv format.
 - Original, unedited UV melting data (including curve derivative used to calculate the melting temperature) in csv format.
 - Original MST data in nta format (compatible with NanoTemper MO.Affinity Analysis software) and full reports in pdf format.
 - Original, unedited fluorescence data in csv format.

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.


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Supramolecular Recognition of a DNA Four Way Junction by an M2L4 Metallo-cage, Inspired by a Simulation-Guided Design Approach
Samuel J. Dettmer, Hugo D. Williams, Richard Napier, Joseph M. Beames, Steffan Walker-Griffiths, Timothy D. Craggs, Michael J. Hannon*
February 2025