ArticlePhysical chemistry chemical physics : PCCP2023
Expanded ensemble predictions of absolute binding free energies in the SAMPL9 host-guest challenge.
Article in Physical chemistry chemical physics : PCCP, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- Free energy calculations in molecular modeling: from classical methods to machine learning.Journal of molecular modeling · 2026Review
- DMSO solvates of tert-butylcalix[6]arene and related multisolvent structures.Acta crystallographica Section B, Structural science, crystal engineering and materials · 2025Article
- Expanded ensemble predictions of toluene-water partition coefficients in the SAMPL9 logPhysical chemistry chemical physics : PCCP · 2025Article
- The SAMPL9 host-guest blind challenge: an overview of binding free energy predictive accuracy.Physical chemistry chemical physics : PCCP · 2024Article
Corrections and comments
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Authors and funding
4 authors.
Funding
Abstract
As part of the SAMPL9 community-wide blind host-guest challenge, we implemented an expanded ensemble workflow to predict absolute binding free energies for 13 small molecules against pillar[6]arene. Notable features of our protocol include consideration of a variety of protonation and enantiomeric states for both host and guests, optimization of alchemical intermediates, and analysis of free energy estimates and their uncertainty using large numbers of simulation replicates performed using distributed computing. Our predictions of absolute binding free energies resulted in a mean absolute error of 2.29 kcal mol
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Registered trials
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