Molecular dynamics simulation dataset

<p>This dataset contains Molecular Dynamics trajectories of 9 endecapeptides, positioned in the pore construct. One trajectory is done in absence of any transolcating peptide.</p> <p>.xtc files correspond to the trajectories and the .gro files contain the corresponding structures, they can be viewed, for example, with VMD.</p> <p>Every trajectory is the concatenation of 8 trajectories, of 125 ns each, which differ for the orientation of the centrai side-chain with respect to the frame of the pore. The following name parts indicate the central residue. The 73-80 files correspond to the construct alone, taken as a reference.&nbsp;</p> <p>1-8 &nbsp; trp;&nbsp;9-16&nbsp; tyr; 17-24 arg; 25-32 his; 33-40 glu;&nbsp;41-48 gln; 49-56 ser;&nbsp;57-64 ile; 65-72 gly; 73-80 no peptide.</p>