Three-dimensional reference interaction

Kovalenko A, Ten-No S, Hirata F Solution of three-dimensional reference interaction site model and hypemetted chain equations for simple point charge water by modified method of direct inversion in iterative subspace, J Comput Chem 20(9) 928-936, 1999. 

Kovalenko A, Hirata F, Kinoshita M Hydration structure and stabdity of Met-enkephalin studied by a three-dimensional reference interaction site model with a repulsive bridge correction and a thermodynamic perturbation method, J Chem Phys 113(21) 9830—9836, 2000. 

A. Kovalenko and F. Hirata. Self-consistent description of a metal-water interface by the Kohn-Sham density functional theory and the three-dimensional reference interaction site model. J. Chem. Phys. 110,1999, 10095-10112. 

The aniline-zinc porphyrin interaction has also been exploited to form dimers. Hunter (60) reported the dimerization of porphyrins functionalized at one meso position with ortho or meta aniline groups (47, 48, Fig. 15). Both compounds showed concentration-dependent H NMR spectra with large upfield shifts for the aniline protons. The dimerization constants are 160 and 1080 M-1 respectively for 47 and 48, and these values are an order of magnitude higher than the association constants of simple reference complexes (K — 10 and 130 M 1 respectively), which is indicative of cooperative self-assembly. The complexa-tion-induced changes in chemical shift were used to obtain three-dimensional structures of the dimers. 

The understanding of three-dimensional molecular structure and the explanation of ligand-site affinity on hand of shape and functional group complementarity ( lock and key hypothesis) naturally lead to the introduction of the pharmacophore concept in medicinal chemistry and implicitly in computational chemistry see [6] and references therein. The specific physicochemical mechanisms controlling the macromolecule-ligand interactions could be, in principle, understood on a purely... 

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