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SolutionSpaceScanner

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SolutionSpaceScanner is a Python package implemented to generate ABSINTH parameter files that can be used for running solution space scanning simulations.

SolutionSpaceScanner accompanies the paper Controlling Structural Bias in Intrinsically Disordered Proteins Using Solution Space Scanning (Holehouse & Sukenik JCTC).

SolutionSpaceScanner was developed by the Holehouse and Sukenik labs.

Installation

pip install solutionspacescanner

Documentation

Documentation (installation and usage) can be found here.

References

Holehouse, A. S. & Sukenik, S. Controlling Structural Bias in Intrinsically Disordered Proteins Using Solution Space Scanning. J. Chem. Theory Comput. 16, 1794–1805 (2020).

Copyright

Copyright (c) 2017-2020, Alex S. Holehouse & Shahar Sukenik

Acknowledgements

Project based on the Computational Molecular Science Python Cookiecutter version 1.0. The development of SolutionSpaceScanner was supported by the Molecular Sciences Software Insitute (MOLSSI).

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