GroEL is an ATP dependent molecular chaperone that promotes the folding of a large number of substrate proteins in E. coli. Large-scale conformational transitions occurring during the reaction cycle h
This data contains the geometries, energies, frequency, solvent, and PES scan calculations. The files are compressed as tarballs.MD.tar.gz and warehouse.tar.gz contain preliminary data and test calcul
This .zip file contains the code, simulation scripts and settings, and figure generation scripts for our manuscript "Simulating a Chemically-Fueled Molecular Motor with Nonequilibrium Molecular Dynami
