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Blind prediction of host-guest binding affinities: a new SAMPL3 challenge.
Muddana HS, Varnado CD, Bielawski CW, Urbach AR, Isaacs L, Geballe MT, Gilson MK. Muddana HS, et al. Among authors: gilson mk. J Comput Aided Mol Des. 2012 May;26(5):475-87. doi: 10.1007/s10822-012-9554-1. Epub 2012 Feb 25. J Comput Aided Mol Des. 2012. PMID: 22366955 Free PMC article.
HYDROPHOBE Challenge: A Joint Experimental and Computational Study on the Host-Guest Binding of Hydrocarbons to Cucurbiturils, Allowing Explicit Evaluation of Guest Hydration Free-Energy Contributions.
Assaf KI, Florea M, Antony J, Henriksen NM, Yin J, Hansen A, Qu ZW, Sure R, Klapstein D, Gilson MK, Grimme S, Nau WM. Assaf KI, et al. Among authors: gilson mk. J Phys Chem B. 2017 Dec 14;121(49):11144-11162. doi: 10.1021/acs.jpcb.7b09175. Epub 2017 Dec 1. J Phys Chem B. 2017. PMID: 29140701 Free PMC article.
Overview of the SAMPL6 host-guest binding affinity prediction challenge.
Rizzi A, Murkli S, McNeill JN, Yao W, Sullivan M, Gilson MK, Chiu MW, Isaacs L, Gibb BC, Mobley DL, Chodera JD. Rizzi A, et al. Among authors: gilson mk. J Comput Aided Mol Des. 2018 Oct;32(10):937-963. doi: 10.1007/s10822-018-0170-6. Epub 2018 Nov 10. J Comput Aided Mol Des. 2018. PMID: 30415285 Free PMC article.
Tuning Potential Functions to Host-Guest Binding Data.
Setiadi J, Boothroyd S, Slochower DR, Dotson DL, Thompson MW, Wagner JR, Wang LP, Gilson MK. Setiadi J, et al. Among authors: gilson mk. J Chem Theory Comput. 2024 Jan 9;20(1):239-252. doi: 10.1021/acs.jctc.3c01050. Epub 2023 Dec 26. J Chem Theory Comput. 2024. PMID: 38147689
182 results