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4) Use of 6-31G*-quality ESP charges as recommended for the continuum solvation models [ 2b 16 ] leads to conformer 2 , a non-polar type conformer distinct from 1, as the uniform global minimum for both gas phase and solution models (Table 3).
The next lowest conformer is predicted to be 15-25 kcal/mol higher in energy, while overall conformer ranking between the different force fields generally inharmonious.
An interesting but fortuitous outcome in this respect is that conformer 4 , the T or butterfly conformer of Taxol, is predicted to be the dominant conformation by MMFF, AMBER* and MM2* under various protocols (Table 2).
This conformer was assigned a low population in the multi-conformational analysis of Taxol in chloroform [ 12 ] , used in the fitting of the electron crystallographic density of the ß-tubulin/Taxol complex in zinc-stabilized sheets, and ultimately assessed as the binding conformation for Taxol in this structure.
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