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Development and Benchmarking of Open Force Field 2.0.0: The Sage Small Molecule Force Field.
Boothroyd S, Behara PK, Madin OC, Hahn DF, Jang H, Gapsys V, Wagner JR, Horton JT, Dotson DL, Thompson MW, Maat J, Gokey T, Wang LP, Cole DJ, Gilson MK, Chodera JD, Bayly CI, Shirts MR, Mobley DL. Boothroyd S, et al. Among authors: gokey t. J Chem Theory Comput. 2023 Jun 13;19(11):3251-3275. doi: 10.1021/acs.jctc.3c00039. Epub 2023 May 11. J Chem Theory Comput. 2023. PMID: 37167319 Free PMC article.
Development and Benchmarking of Open Force Field v1.0.0-the Parsley Small-Molecule Force Field.
Qiu Y, Smith DGA, Boothroyd S, Jang H, Hahn DF, Wagner J, Bannan CC, Gokey T, Lim VT, Stern CD, Rizzi A, Tjanaka B, Tresadern G, Lucas X, Shirts MR, Gilson MK, Chodera JD, Bayly CI, Mobley DL, Wang LP. Qiu Y, et al. Among authors: gokey t. J Chem Theory Comput. 2021 Oct 12;17(10):6262-6280. doi: 10.1021/acs.jctc.1c00571. Epub 2021 Sep 22. J Chem Theory Comput. 2021. PMID: 34551262 Free PMC article.
Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization at Scale.
Horton JT, Boothroyd S, Wagner J, Mitchell JA, Gokey T, Dotson DL, Behara PK, Ramaswamy VK, Mackey M, Chodera JD, Anwar J, Mobley DL, Cole DJ. Horton JT, et al. Among authors: gokey t. J Chem Inf Model. 2022 Nov 28;62(22):5622-5633. doi: 10.1021/acs.jcim.2c01153. Epub 2022 Nov 9. J Chem Inf Model. 2022. PMID: 36351167 Free PMC article.
Engineering trypsin for inhibitor resistance.
Batt AR, St Germain CP, Gokey T, Guliaev AB, Baird T Jr. Batt AR, et al. Among authors: gokey t. Protein Sci. 2015 Sep;24(9):1463-74. doi: 10.1002/pro.2732. Epub 2015 Jul 7. Protein Sci. 2015. PMID: 26106067 Free PMC article.
Evaluation of benzoic acid derivatives as sirtuin inhibitors.
Chen YP, Catbagan CC, Bowler JT, Gokey T, Goodwin ND, Guliaev AB, Wu W, Amagata T. Chen YP, et al. Among authors: gokey t. Bioorg Med Chem Lett. 2014 Jan 1;24(1):349-52. doi: 10.1016/j.bmcl.2013.11.004. Epub 2013 Nov 12. Bioorg Med Chem Lett. 2014. PMID: 24269123 Free PMC article.
12 results