Dataset - Determinants of Improved CGRP Peptide Binding Kinetics Revealed by Enhanced Molecular Simulations

Dataset: Determinants of Improved CGRP Peptide Binding Kinetics Revealed by Enhanced Molecular Simulations This dataset contains supporting files for the analysis of unbinding simulations of CGRP(27–37) and its high-affinity variant ssCGRP(27–37) from the extracellular domain (ECD) of the CGRP receptor (CLR:RAMP1) complex. Contents: CGRP_nclust1000_network.gexf: Conformation Space Network file for CGRP(27–37) ssCGRP_nclust1000_network.gexf: Conformation Space Network file for ssCGRP(27–37) CGRP_ssCGRP_networks.gephi: Gephi session file containing both CGRP(27–37) and ssCGRP(27–37) network graphs CLR_R1_ssCGRP(8-37)_bound.pdb: Starting structure of ssCGRP(8-37) bound to the CLR:RAMP1 ECD complex CLR_R1_CGRP(8-37)_bound.pdb: Starting structure of CGRP(8-37) bound to the CLR:RAMP1 ECD complex CLR_R1_ssCGRP(27-37)_bound.pdb: Starting structure of ssCGRP(27-37) bound to the CLR:RAMP1 ECD complex CLR_R1_CGRP(27-37)_bound.pdb: Starting structure of CGRP(27-37) bound to the CLR:RAMP1 ECD complex CLR_R1_CGRP(27-37)_conformations_per_cluster.dcd: Trajectory file containing representative conformations from each cluster in the CGRP(27–37) conformation space network. CLR_R1_ssCGRP(27-37)_conformations_per_cluster.dcd:Trajectory file containing representative conformations from each cluster in the ssCGRP(27–37) conformation space network. CGRP(27-37)_unbinding.mp4: Movie of a representative unbinding trajectory of CGRP(27-37) from CLR:RAMP1 ECD ssCGRP(27-37)_unbinding.mp4: Movie of a representative unbinding trajectory of ssCGRP(27-37) from CLR:RAMP1 ECD