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HTBAC: High-Throughput Binding Affinity Calculator
=================================
HTBAC is a Python library for developing and executing
large-scale free energy binding protocols. HTBAC is a co-design project
developed by the `RADICAL Research Group `_ at
Rutgers University and `Center for Computational Sciences Group `_ at University College London.
HTBAC is released under the `MIT License `_.
More details about the science enabled by HTBAC can be found in the following publications:
* "Concurrent and Adaptive Extreme Scale Binding Free Energy Calculations." Jumana Dakka, Kristof Farkas-Pall, Matteo Turilli, David W Wright, Peter V Coveney, and Shantenu Jha. 2018 IEEE 14th International Conference on eScience. `Arxiv `_
* "Enabling Trade-off Between Accuracy and Computational Cost: Adaptive Algorithms to Reduce Time to Clinical Insight." SCALE Award Winner, 18th IEEE/ACM International Symposium on Cluster, Cloud and Grid Computing (CCGrid 2018). `Arxiv `_
* "High-Throughput Binding affinity Calculations at Extreme Scales." Jumana Dakka, Matteo Turilli, David W Wright, Stefan J Zasada, Vivek Balasubramanian, Shunzhou Wan, Peter V Coveney, and Shantenu Jha. Computational Approaches for Cancer Workshop at IEEE SuperComputing (CAFCW- 2017). `Arxiv `_
**Project Github Page:** https://github.com/radical-cybertools/htbac
.. toctree::
:maxdepth: 2
:numbered:
:caption: Contents:
introduction
htbac
install
user_guide
examples
api
tests
Indices and tables
==================
* :ref:`genindex`
* :ref:`modindex`
* :ref:`search`