HLA–B*08:01 + all single point mutations of the peptide FLRGRAYGL (F1A, ... L9Y)

This dataset contains 172 100ns pMHC Molecular Dynamics simulation trajectories of Knapp et al. 2014/2016<br>The trajectories were converted in the following way:- Periodic boundary condition artefacts were removed with the options “whole”, “cluster”, and “no jump”.- The pMHC complexes were centred in the box.- The pMHC complexes were superimposed rotationally and transnationally onto the first frame of each simulation.- Each trajectory contains 800 equally distributed simulation frames.- Water molecules were removed.<br><br>When using these data please acknowledge the source and use the following cites:<br>1) pMHC simulations:B. Knapp, C. M. Deane. (2016) T-cell receptor binding effects the dynamics of the peptide/MHCI complex. J. Chem. Inf. Model. 2016, 56, 1, 46–53<br>2) TCRpMHC simulations:B. Knapp, J. Dunbar, C. M. Deane (2014) Large Scale Characterization of the LC13 TCR and HLA-B8 Structural Landscape in Reaction to 172 Altered Peptide Ligands: A Molecular Dynamics Simulation Study. PLoS Comput Biol 10[8], e1003748. <br>