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a. Most stable computed conformation of compound B11 complexed with CB[7], from published calculations with overly coarse finite difference Poisson-Boltzmann grid spacings (ref. 7).
b. Most stable computed conformation of compound B11 complexed with CB[7], from new calculations with corrected (fine) finite difference Poisson-Boltzmann grid spacings and original (commercial) CHARMm parameters. (See text.)
