Molecular dynamics simulation data of designed cyclic peptide - ligand 1-3 (receptor-ligand bound)

Trajectories of receptor-ligand bound simulation and simulation set-up files of designed cyclic peptide as MDM2 binders. This dataset contains simulations of ligand 1-3. Ligand 4 data can be found here: http://doi.org/10.5281/zenodo.3782629 The original paper of these designed cyclic peptide: Danelius, E., Pettersson, M., Bred, M., Min, J., Waddell, M. B., Guy, R. K., et al. (2016). Flexibility is important for inhibition of the MDM2/p53 protein–protein interaction by cyclic β-hairpins. Org. Biomol. Chem., 14(44), 10386–10393. http://doi.org/10.1039/C6OB01510G

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Temple University
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