We have investigated by density functional theory the interaction of representative amino acids such as glycine and tyrosine with a suitably functionalized organic linker of the IRMOF-14 metal-organic framework for various sites and ways of approach. It was found that the only active site with nonmarginal interaction energy is the one introduced by the strategic replacement of a linker hydrogen by a hydroxyl unit. Such replacement, which is experimentally tested and implemented, is capable of producing intermediate magnitude hydrogen bonds with interaction energies of 9.8 kcal/mol for glycine and 10.8 kcal/mol for tyrosine. The type and magnitude of these interactions, which have been also verified by second-order Møller-Plesset perturbation theory, allow appreciable binding without overbinding. This is very promising for possible pharmaceutical applications of MOFs. © 2011 American Chemical Society.
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