This is a project exploring the DFG flip in human Abl1 kinase, both in wild type and a resistance mutation N368S, with and without the cognate small-molecule ligand for each structure (2HYY and 2GQG). The enhanced sampling scheme used is Self-adjusted Mixture Sampling (SAMS). The manuscript associated with this project is in press.
SAMS_simulations/
- scripts and input files needed to perform SAMS simulations to different protein complexesdata_analysis/
- scripts for quantitative analysis of the simulation trajectories to depicture different hydrogen bonding patterns in wild type and the mutant, before and after the DFG flipstructures/
- initial structures of different protein (complexes) we used for simulation