EGSCyP_REMD_20_cyclic_pentapeptides

IMPMC, Sorbonne University, Paris, France<br> 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<br> "How chemical modifications affect the conformation landscape of small cyclic peptides"<br> July 2020, bioRxiv.org There are two tar archives in the repository:<br> EGSCyP.tar<br> REMD.tar EGSCyP.tar contains the data generated with the EGSCyP method that has been published previously:<br> https://doi.org/10.1021/acs.jcim.8b00375 REMD.tar contains the data generated with replica-exchange molecular dynamics simulations (REMD)<br> 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.<br> One sub-directory per peptide. For the EGSCyP data:<br> Generated 3D structures where assembled in a single xtc file, which is not a standard trajectory here,<br> just one frame per generated structure.<br> To be able to read the xtc file, an arbitrary structure is given in a PDB file. For the REMD data:<br> Each number correspond to a replica: 0 for 300K to 7 for 450K.<br> Trajectories are either available as trr or xtc files. Coordinates are available in a gro file. <br> Contact: [e-mail]<br> [e-mail]<br> [e-mail]