Cooperative structure-directing effect

We have developed an automated parallel synthesis methodology that permits the rapid and detailed Investigation of hydrothermal systems. The general procedure is as follows automatic dispensing of reagents into autoclave blocks followed by synthesis, product isolation and automated structure analysis with X-ray diffractometry. Here we describe the application of this technique to the exploration of the aluminophosphate synthesis field. The effects of template, template concentration, A1 sources as well as mixed template systems are investigated. Emphasis is put on the study of cooperative structure direction effects. 

In principle, it is a simple matter to include solvent water molecules directly in MD simulations, since appropriate intermolecular potential energy functions for water are available (1Z 37,38) one would just surround the solute molecules with a sufficient number of water molecules to approximate a bulk solution. Unfortunately, a "sufficient number of water molecules might be enormous, since many of the effects of aqueous solvation are long range or are due to entropic contributions arising from "structuring of the solvent, which may be cooperative in nature. 

The HREs and RXR-heterodimers are usually composed of two identical or nearly identical copies of the hexamer sequence AGGTCA in direct repeat. The apparently simple structure of the HREs leads to the question of how the receptors of this class can distinguish between the various HREs. Studies with artificial HRE constructs, as well as of naturally occurring HREs, indicate a complicated cooperative effect between HRE structure on the one hand and homo- or heterodimer formation of the receptors on the other hand. 

Of greatest interest are those compounds that attempt to model hemoglobin directly. Simple iron(II) porphyrins are readily autoxidized first to superoxo species, then to //-peroxo dimers and finally to /x-oxo dimers, as represented in equation (60). Bridge formation must be prevented if carrier properties are to be observed. This has been achieved by the use of low temperature and sterically hindered or immobilized iron(II) porphyrins. Irreversible oxidation is also hindered by the use of hydrophobic environments. In addition, model porphyrins should be five-coordinate to allow the ready binding of 02 this requires that one side should be protected with a hydrophobic structure. Attempts have also been made to investigate the cooperative effect by studying models in which different degrees of strain have been introduced. 

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