SolutionSpaceScanner - a tool for titrating in solution space¶
SolutionSpaceScanner is a Python package that allows the systematic modulation of the reference free-energies of solvation (rFOS) values in the ABSINTH implicit solvent model. In this way, distinct types of solutions can be programmed into an ABSINTH parameter file. The SolutionSpaceScanner includes a command-line tool (
sss) that allows direct reprogramming of the ABSINTH parameter files in a fully customizable way. This documentation provides installation and usage instructions for
For information on the underlying principles, a brief overview is available in the About section, with more details available in the accompanying manuscript “Controlling Structural Bias in Intrinsically Disordered Proteins Using Solution Space Scanning” by Alex S. Holehouse and Shahar Sukenik.
The SolutionSpaceScanner package was developed by the Holehouse Lab at Washington University in St. Louis. and the Sukenik Lab at UC Merced.
For questions or concers please contact Alex, or open an issue on the GitHub page.
SolutionSpaceScanner is licensed under the GNU lesser general public license. For more information see here.