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note
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At the high pH at which these epoxidation reactions are run, it is extremely unlikely that the terminal amine group is substantially protonated.
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Putative binding site models were constructed using the template library in PC-Model, Version 8.00.1, dated June 14th, 2001 (Serena software). Structures were minimised using MMX which is derived from MM2(77). with improved treatment of hydrogen bonds. Initial scouting studies used alanine rather than leucine oligomers (10 or 18 residues) for computational efficiency, together with distance constrained inter-residue hydrogen bonds (2 Å, force constant, 5.0 mdyne/Å). The use of Gasteiger charges, rather than the default values had no appreciable effect on the structures. Models were rendered in Pov-Ray for Windows, release 1.0.0.0, version 3.
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14
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