Supporting files for article "Monovalent metal ion binding promotes the first transesterification reaction in the spliceosome"

Supporting files for the article "Monovalent metal ion binding promotes the first transesterification reaction in the spliceosome". The deposition contains:

1. Cp2k input files and basis sets for running unbiased and biased density functional theory (DFT) quantum mechanics (QM)/ molecular mechanics (MM) molecular dynamics (MD) simulations with cp2k for the spliceosome from Saccharomyces cerevisiae stalled in the C complex state.

2. Custom Python script that was used to extract relevant interatomic distances, number of metal-water contacts and analyze hydrogen bonding from collected molecular dynamics trajectories along with example files.

3. Initial structure of the spliceosome complex and final frames of performed MD simulations.