EGSCyP_REMD_20_cyclic_pentapeptides

IMPMC, Sorbonne University, Paris, France
LAAS-CNRS, University of Toulouse, France

16 july 2020

This zenodo-repository contains the data presented in the article:

Maud Jusot, Jaysen Sawmynaden, Juan Cortes, Jacques Chomilier, Dirk Stratmann
"How chemical modifications affect the conformation landscape of small cyclic peptides"
July 2020, bioRxiv.org

There are two tar archives in the repository:
EGSCyP.tar
REMD.tar

EGSCyP.tar contains the data generated with the EGSCyP method that has been published previously:
https://doi.org/10.1021/acs.jcim.8b00375

REMD.tar contains the data generated with replica-exchange molecular dynamics simulations (REMD)
in implicit solvent using 8 replicas from 300K to 450K generated with GROMACS 5.1.4

Both archives contain the data of 20 cyclic penta-peptides, as presented in the article cited above.
One sub-directory per peptide.

For the EGSCyP data:
Generated 3D structures where assembled in a single xtc file, which is not a standard trajectory here,
just one frame per generated structure.
To be able to read the xtc file, an arbitrary structure is given in a PDB file.

For the REMD data:
Each number correspond to a replica: 0 for 300K to 7 for 450K.
Trajectories are either available as trr or xtc files. Coordinates are available in a gro file.

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