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Predicting absolute ligand binding free energies to a simple model site.
Mobley DL, Graves AP, Chodera JD, McReynolds AC, Shoichet BK, Dill KA. Mobley DL, et al. Among authors: shoichet bk. J Mol Biol. 2007 Aug 24;371(4):1118-34. doi: 10.1016/j.jmb.2007.06.002. Epub 2007 Jun 8. J Mol Biol. 2007. PMID: 17599350 Free PMC article.
Protein docking and complementarity.
Shoichet BK, Kuntz ID. Shoichet BK, et al. J Mol Biol. 1991 Sep 5;221(1):327-46. doi: 10.1016/0022-2836(91)80222-g. J Mol Biol. 1991. PMID: 1920412
Allosteric inhibition through core disruption.
Horn JR, Shoichet BK. Horn JR, et al. Among authors: shoichet bk. J Mol Biol. 2004 Mar 5;336(5):1283-91. doi: 10.1016/j.jmb.2003.12.068. J Mol Biol. 2004. PMID: 15037085
Decoys for docking.
Graves AP, Brenk R, Shoichet BK. Graves AP, et al. Among authors: shoichet bk. J Med Chem. 2005 Jun 2;48(11):3714-28. doi: 10.1021/jm0491187. J Med Chem. 2005. PMID: 15916423 Free PMC article.
286 results