.. htbac documentation master file, created by sphinx-quickstart on Sun Aug 26 12:06:10 2018. You can adapt this file completely to your liking, but it should at least contain the root `toctree` directive. 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`