README.md

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 energy¹, absolute solvation free energy² or binding free energy³ 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

©️ 2024, Marcus Wieder, Johannes Karwounopoulos, Stefan Boresch

Acknowledgements

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

Footnotes

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 ↩