✍ Scribed by Stuart J. Oatley; Jeffrey M. Blaney; Robert Langridge; Peter A. Kollman
No coin nor oath required. For personal study only.
We present molecular-mechanical calculations on the interactions of L-thyroxine (TJ and 3,5,3'-triiodo-~-thyronine (T,) with the binding site of human serum prealbumin.
Energy refinement with restraints on the movement of the iodine atoms leads to reasonably low-energy structures with the iodines within 0.2 A of their x-ray determined positions; removal of these restraints leads to larger (-1.0 A) deviations from these positions. However the relative energies of T, and T, complexation are similar in both cases, and the relative calculated energies for these complexes, when corrected by a simple empirical method for the solvation energy differences of the hormones, are in reasonable qualitative agreement with experiment.
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