By Abraham Warshawsky, Abraham Deshe, Guy Rossey, Abraham Patchornik
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Extra info for Functionalization of polystyrene. II: Synthesis of chelating polymers by alkylation of 4-aminomethylpolystyrene
A series of compounds for which experimental measurements of binding or activity have been made is modelled and the structures are aligned. MIFs are computed for each molecule and then the values of the MIFs at the grid points are correlated with activities using PLS (Partial least squares projection to latent structures). Important regions around the molecules for explaining differences in activity in the series are detected and these guide the further design of new molecules. That this approach is also applicable to macromolecules was demonstrated recently in a study of WW domains .
These are minerals, and it was first necessary to calibrate several elements such as silicon which had not previously been used in GRID runs. Preliminary computations were then started, but the results from zeolites were misleading. A bulk dielectric of 80 would clearly be inappropriate in this case, because zeolites are used at approximately 300 C for oil refining and are therefore completely dry. However it was impossible to find any dielectric values which yielded satisfactory results for zeolites, and this seems to demonstrate that one should not expect a single MIF to work for every system.
5 because it was assigned all-trans coordinates by the X-ray crystallographer. An all-trans structure like this is often reported when the atoms of a side chain are in such vigorous dynamic thermal motion that they cannot be detected by X-ray methods. Arbitrary all-trans coordinates are then assigned by default, because the crystallographer knows that the amino acid is lysine from the DNA sequence although he cannot observe the side chain atoms himself. The GRID map in Fig. 5 was deliberately prepared in order to demonstrate how easy it is to obtain misleading results when inappropriate directives are thoughtlessly used for an MIF computation.
Functionalization of polystyrene. II: Synthesis of chelating polymers by alkylation of 4-aminomethylpolystyrene by Abraham Warshawsky, Abraham Deshe, Guy Rossey, Abraham Patchornik