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The ab initio conformational energy profile of baccatin III, the diterpene part of paclitaxel, a natural, taxoid anticancer agent, has been investigated using medium‐size basis sets including an electron correlation method (MP2/DFT). By exploiting the internal coordinates using random search methods, 39 conformers of baccatin III were found. The most stable conformer, competing with its 13‐C rotamers,...
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