transformato

Transformato is a package that helps to set up relative alchemical free energy calculations of small molecules with a common core scaffold, either for relative solvation free energy[^1], absolute solvation free energy[^2] or binding free energy[^3] estimates. The package is designed to be used with output generated by CHARMM-GUI.

Installation

transformato can be easily installed from conda-forge:

conda install transformato -c conda-forge

Usage

For more information on how to use transformato please visit the documentation

Maintainers

• Marcus Wieder marcus.wieder@univie.ac.at (University of Vienna)
• Johannes Karwounopoulos johannes.karwounopoulos@univie.ac.at (University of Vienna)

Copyright

:copyright: 2024, Marcus Wieder, Johannes Karwounopoulos, Stefan Boresch

Acknowledgements

Project based on the Computational Molecular Science Python Cookiecutter version 1.1.

[^1]: Wieder, M., Fleck, M., Braunsfeld, B., Boresch, S., J. Comput. Chem. 2022, 1. DOI [^2]: Karwounopoulos, J.,Kaupang, A., Wieder, M., Boresch, S., JCTC 2023, 9, 954638 DOI [^3]: Karwounopoulos, J., Wieder, M., Boresch, S., Front. Mol. Biosci. 2022, 9, 954638 DOI