Solvation energies for each amino acid odorant in salt water and mucus, which were used to calculate the salt water/mucus odorant partition coefficients.
A self-explanatory Perl script with sample data files to work with. Useful for data analysis of lammps' dump files. Has been used in: Zbigniew Kozioł, Stretched-exponential stress dynamics in chain of
This dataset contains the RDFs and RDF derivatives calculated for a variety of water models calculated from 50 ns molecular dynamics trajectories at 298.15 K and 1 bar.
J1 WT-MetaD-HREX Traj With GROMACS .gro files and GROMACS .xtc trajectories. All six replicas in each setup are included, labelled from NOWAT0.xtc to NOWAT5.xtc.
Input files for GROMACS with enforced rotation applied to the C-terminal amino acid of a peptide. See https://doi.org/10.12688/f1000research.28175.1 for more details.
