Molecular Dynamics trajectoriesand quantum chemical optimizations of relevant conformers of Ala3Gly6 and GlyAlaGly7 oligopeptides

Classical Molecular Dynamics trajectories of Ala3Gly6 and GlyAlaGly7 oligopeptides Software: Gromacs v2018.4 Ala3Gly6 and GlyAlaGly7 oligopeptides were simulated in water at ambient temperature for 10 ns each to explore their relevant conformational space. Their zwitterionic neutral forms were considered. The full job scripts, as well as full force field data, input and output files are included in the archives, to ensure reproducibility of the calculations. ------------------------------------------------------------------------- Quantum chemical simulations of Ala3Gly6 and GlyAlaGly7 oligopeptides Software: Gaussian v16 RevA.03 Some selected conformers at specific simulation times of the MD trajectories were optimized at the DFT B3LYP 6-31G level of theory, using a polarizable continuum model to account for the water environment. This served to estimate accurate conformational energies, within the limit of the selected theory level. The filenames in the archives are named as "peptide_frame time", where the frame time is expressed in ps. For example, A3G6_c2200.log refers to the DFT optimization of the Ala3Gly6 peptide found at t = 2200 ps of the corresponding MD trajectory.