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Project description
SolutionSpaceScanner
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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Source Distribution
Hashes for solutionspacescanner-0.1.4.tar.gz
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