Molecular Dynamics Simulations of Ubiquitin K11 Mutants

This dataset contains trajectory data of the protein ubiquitin with different amino acid mutations at position 11. The variants present in this dataset are wt, K11R, K11Q, K11C, and K11Ac (where the epsilon amino acid of lysine is acetylated). For each variant there are 3 replicate simulations with 200 ns simulated time and time steps of 50 ps. Simulations were performed using the GROMACS simulation package version 2018 and version 2020 and the GROMOS 54a7 force field.