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Sentences for "conformers "
Defects that poise a ribozyme between active and inactive conformers have previously been used to engineer effector-dependence [ 20 ] .
The final two Taxol conformers included in our dataset, 6 and 7 , appear together in the unit cell of an X-ray crystal structure determination.
Inspection of Table 4reveals that, unlike the force-field results described in Tables 2and 3, all four semiempirical recipes predict polar conformers 5 and 6 to be the low and "global" minimum energy forms, respectively, when the aqueous solvation continuum model is employed.
The remaining semiempirical methods predict the empirically verified nonplar conformers 1 and 2 to be unobservable in the chlorocarbon solvent with energies ranging from 3.
Faced with a large, poly-polar organic structure and a solvation-equipped semiempirical package, the user is limited by the proposition that the aqueous solvation model might provide the correct global minimum, but that other conformers may or may not be assigned an appropriate relative energy.
The side-chain of Phe144 contacts the ligands only via its c-alpha an c-beta atoms, and similar interaction can occur with a leucine or glutamine at this position, however, while the conformation presented is projecting away from the ligands, alternative conformers could bring the side-chain closer to the agonists, and represent structural determinants for specificity.
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