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update HG paper summary #480

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Oct 25, 2023
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update HG paper summary #480

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2 changes: 1 addition & 1 deletion data/publications/index.yaml
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- title: "Tuning Potential Functions to Host–Guest Binding Data"
authors: "Jeffry Setiadi, Simon Boothroyd, David Slochower, David Dotson, Matthew Thompson, Jeffrey Wagner, Lee-Ping Wang, and Michael K. Gilson"
summary: We apply the Open Force Field framework to parameterize general organic polymers, demonstrating the breadth of chemical species that the SMIRNOFF approach can parameterize.
summary: We extended the Open Force Field Evaluator framework to systematically calculate host-guest binding free energies, optimized force field parameters using experimental data, and demonstrated their potential transferability to protein-ligand systems.
img: tuning-host-guest.jpg
date: 2023-09-26
preprint:
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