From 4971500e4117f79d3610568adb8d50ad8d166cf0 Mon Sep 17 00:00:00 2001 From: Jeff Wagner Date: Tue, 24 Oct 2023 16:28:27 -0700 Subject: [PATCH] update HG paper summary --- data/publications/index.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/data/publications/index.yaml b/data/publications/index.yaml index b5080471..70864639 100755 --- a/data/publications/index.yaml +++ b/data/publications/index.yaml @@ -1,6 +1,6 @@ - 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: