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46549094371
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trans|) and t is a variable delay during which transfer of magnetization occurs by interchange between the cis and trans isomers. The inversion-transfer method used here is described in the following: Robinson. G.; Kuchel, P. W.; Chapman, B. E.; Doddrell, D. M.; Irving, M. G. J. Magn. Reson. 1985, 63, 314-319.
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0343111947
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note
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0000691365
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The structure of the trans isomer in Figure 2 is quite similar to crystal structures reported for the trans isomers of the disulfide forms of Ac-Cys-Pro-Ser-Cys-NHMe and Ac-Cys-Pro-Val-Cys-NHMe. Falconer, C. M.; Meinwald, Y. C.; Choudhary, I.; Talluri, S.; Milburn, P. J.; Clardy, J.; Scheraga, H. A. J. Am. Chem. Soc. 1992, 114, 4036-4042.
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Scheraga, H.A.7
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0343547819
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note
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The molecular mechanics simulations show that 1b and 2b interconvert among an ensemble of random conformations.
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0343547816
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note
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The Monte Carlo molecular mechanics simulations were performed using Macromodel V6.5 and the OPLS force field. A 10 000 structure conformational search was performed, with each structure minimized by PRCG. The solvent for simulation was water.
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Intramolecular catalysis of cis-to-trans isomerization by an intramo-lecular N-H⋯N hydrogen bond to the imide nitrogen has also been demonstrated with a series of acyl-prolyl-amide model compounds. However, the rate of trans-to-cis isomerization is inhibited due to a shift of the hydrogen bond to the oxygen of the amide bond in the Irans isomer. The model compounds were studied in organic solvents to mimic the desolvated environment of the FKBP active site and to minimize interferences from the formation of hydrogen bonds to water. (a) Cox, C.; Young, V. G., Jr.; Lectka, T. J. Am. Chem. Soc. 1997, 119, 2307-2308.
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