Voelz lab participation in the SAMPL9 Challenges

• Hurley, Matthew F. D., Robert M. Raddi, Jason G. Pattis, and Vincent A. Voelz. “Expanded Ensemble Predictions of Absolute Binding Free Energies in the SAMPL9 Host–Guest Challenge.” Physical Chemistry Chemical Physics 25, no. 47 (2023): 32393–406. https://doi.org/10.1039/D3CP02197A.
• Goold, Steven R., Robert M. Raddi, and Vincent A. Voelz. “Expanded Ensemble Predictions of Toluene–Water Partition Coefficients in the SAMPL9 Log P Challenge.” Physical Chemistry Chemical Physics 27, no. 12 (2025): 6005–13. https://doi.org/10.1039/D4CP03621B.
• GitHub repo for vvoelz/sampl9-voelzlab: https://github.com/vvoelz/sampl9-voelzlab

Information about the SAMPL9 Challenges

• Amezcua, Martin, Jeffry Setiadi, and David L. Mobley. “The SAMPL9 Host–Guest Blind Challenge: An Overview of Binding Free Energy Predictive Accuracy.” Physical Chemistry Chemical Physics 26, no. 12 (2024): 9207–25. https://doi.org/10.1039/D3CP05111K.
• GitHub repo for the SAMPL9 challenge: https://github.com/samplchallenges/SAMPL9

Voelz lab URLs and Submission files for the SAMPL9 host--guest challenge:

• WL_condition (webpage, submission file) - our ranked submission with WL conditions set with a threshold of 0.02 for RL and 0.01 for L simulations. Weighted averaging was performed to include the contributions of guest and host microstates.


• all_data (webpage, submission file) - unranked submission with no WL conditions set. All simulation data is used during weighted averaging to include the contributions of guest and host microstates in the $\Delta G_{bind}$ calculation.


• RL_8_only (webpage, submission file) - unranked submission with WL conditions set with a threshold of 0.02 for RL and 0.01 for L simulations. Weighted averaging was performed to include the contributions of guest microstates to the RL_8 host.

Voelz lab submission files and code for the SAMPL9 LogP Challenge

• https://github.com/vvoelz/sampl9-voelzlab/tree/main/logP