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Page 1
Mapping the Ligand Binding Landscape.
Dickson A. Dickson A. Biophys J. 2018 Nov 6;115(9):1707-1719. doi: 10.1016/j.bpj.2018.09.021. Epub 2018 Sep 29. Biophys J. 2018. PMID: 30327139 Free PMC article.
How Robust Is the Ligand Binding Transition State?
Bose S, Lotz SD, Deb I, Shuck M, Lee KSS, Dickson A. Bose S, et al. J Am Chem Soc. 2023 Nov 22;145(46):25318-25331. doi: 10.1021/jacs.3c08940. Epub 2023 Nov 9. J Am Chem Soc. 2023. PMID: 37943667 Free PMC article.
Flexible Topology: A Dynamic Model of a Continuous Chemical Space.
Donyapour N, Fathi Niazi F, Roussey NM, Bose S, Dickson A. Donyapour N, et al. J Chem Theory Comput. 2023 Aug 8;19(15):5088-5098. doi: 10.1021/acs.jctc.3c00409. Epub 2023 Jul 24. J Chem Theory Comput. 2023. PMID: 37487141 Free PMC article.
The SAMPL6 SAMPLing challenge: assessing the reliability and efficiency of binding free energy calculations.
Rizzi A, Jensen T, Slochower DR, Aldeghi M, Gapsys V, Ntekoumes D, Bosisio S, Papadourakis M, Henriksen NM, de Groot BL, Cournia Z, Dickson A, Michel J, Gilson MK, Shirts MR, Mobley DL, Chodera JD. Rizzi A, et al. J Comput Aided Mol Des. 2020 May;34(5):601-633. doi: 10.1007/s10822-020-00290-5. Epub 2020 Jan 27. J Comput Aided Mol Des. 2020. PMID: 31984465 Free PMC article.
21 results