Molecular dynamics simulation data for UBE3B/UBE3C-CaM complexes
Description
This dataset contains molecular dynamics simulation inputs and processed analysis data for UBE3B/UBE3C-
CaM complexes. The simulations include UBE3B-CaM dimer, UBE3B-CaM monomer, and UBE3C-CaM systems, each
with three 100 ns replicates.
The archive includes GROMACS protocol files, representative input PDB structures, solvated and ionized
system.gro files, protein-only processed skip10 trajectories, corresponding protein-only TPR files, and
source data for RMSD, RMSF, minimum periodic self-image distance, hydrogen bond and salt bridge contact
analyses, and MM/PBSA analyses. MM/PBSA calculations were performed over the 80-100 ns time window.
Raw full-resolution trajectories, checkpoint files, energy files, and large intermediate files are not
included.