Code and supporting files for the paper:
Structural Basis for Negative Regulation of ABA Signaling by ROP11 GTPase
- Input structures for initial refinement using all-atom MD simulations.
- Input scripts for minimzation, equilibration and production simulations.
- Parameter/topology files.
- Input files/scripts use for setting up the coarse-grained system, including the complex structures as well as martini files.
- Parameter, topology and input scripts for coarse-grained simulations.
- Markov state model ,TICA objects.
- Pre/post processing scripts.
- Input structures of candidate compelxes derived from coarse-grained simulations.
- Inputs scripts for all-atom MD simulations.
- Parameter/topolgy files for all candidate complexes.
- Pre/post processing scripts.
- Simulation trajectories as well as normalized features used in construction of Markov state models are available through University of Illinois Box folder.