In participation of the fifth statistical assessment of modeling of proteins and ligands (SAMPL5), the strength of association of six guests (3-8) to two hosts (1 and 2) were measured by H NMR and ITC. Each host possessed a unique and well-defined binding pocket, whilst the wide array of amphiphilic guests possessed binding moieties that included: a terminal alkyne, nitro-arene, alkyl halide and cyano-arene groups. Solubilizing head groups for the guests included both positively charged trimethylammonium and negatively charged carboxylate functionality. Measured association constants (K ) covered five orders of magnitude, ranging from 56 M for guest 6 binding with host 2 up to 7.43 × 10 M for guest 6 binding to host 1.
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| http://dx.doi.org/10.1007/s10822-016-9925-0 | DOI Listing |
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