Agastya Bhati, Shunzou Wan, David Wright, and Peter Coveney, have published a paper in the Journal of Chemical Theory and Computation titled “Rapid, accurate, precise and reliable relative free energy prediction using ensemble based thermodynamic integration”, you can read more about the related SuperMUC simulations here and about Thermodynamic Integration with Enhanced Sampling here. You can also access the paper itself here.
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