What is Mollack?
Mollack is a tool provided by the Stultz Lab at MIT to create conformational ensembles of intrinsically disordered proteins. The tool can either use a pre-generated, user-supplied set of structures, or it can generate its own structural library with either biased molecular dynamics simulations using CHARMM or replica exchange molecular dynamics simulations using GROMACS. Mollack then uses user-specified experimental data to assign a weight to each structure. Because Mollack is based on a Bayesian approach, it outputs information about the spread of possible weights in addition to the most likely set of weights.
- Click on "Build Ensemble" above
- Upload the structural library tarball or input the primary sequence
- Upload the experimental data file
- Enter a job name and your email and press submit
- Wait for an email with a link to the output!