Lochhead_etal_2020

doi:10.17605/OSF.IO/THFX3

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Files are provided to allow reproduction of simulations. This includes ligand parameterisation, the protein model derived from crystal structure 4B99, and all GROMACS parameter files (derived and edited from Justin Lemkul's tutorials [here][1]). Complex and apo .gro files for GROMACS are provided for each simulation allowing anyone to by-pass parameterisation if desired. g_mmpbsa execution and setup files are provided but an installation of g_mmpbsa will be required; this can be obtained [here][2]. Finally, compressed trajectories of the complexes (stripped of solvent) are provided with matching .gro and .tpr files for analysis of data obtained for each replicate. The nomenclature used is "PROTEIN-COMPOUND-TIMESCALE-REPLICATENUMBER". [1]: http://www.mdtutorials.com/gmx/ [2]: https://rashmikumari.github.io/g_mmpbsa/

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