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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.
Ligand configurational entropy and protein binding.
Chang CE, Chen W, Gilson MK. Chang CE, et al. Among authors: gilson mk. Proc Natl Acad Sci U S A. 2007 Jan 30;104(5):1534-9. doi: 10.1073/pnas.0610494104. Epub 2007 Jan 22. Proc Natl Acad Sci U S A. 2007. PMID: 17242351 Free PMC article.
188 results