Solutions have been obtained to equations which described the interface between two immiscible polymers and are more general than the equations first introduced by Helfand and Tagami. Gaussian random−walk statistics are assumed for the macromolecules. As a consequence of the present work, limitations of the earlier theory are removed, particularly the assumption that the properties of the two polymers when pure are identical. Calculations are performed for a variety of polymers and comparison with experiment is made.
[formula: see text] Complexes formed between fluorobenzene and N-methylformamide or benzene have been used as models of the interaction of fluoroaromatic drugs with carbonic anhydrase II. These structures have been investigated via ab initio and density functional methods, including HF, B3LYP, and MP2 procedures. The results of the calculations are consistent with the hypothesis, suggested originally by experimental X-ray crystal structures of the drug-receptor complexes, that favorable fluorine-hydrogen interactions affect binding affinity.
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