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. Author manuscript; available in PMC: 2008 Sep 25.
Published in final edited form as: J Am Chem Soc. 2006 Jun 28;128(25):8310–8319. doi: 10.1021/ja061216p

Figure 5.

Figure 5

Pseudo-rotational itinerary for compounds 1-3. Different envelope (E) and twist (T) conformers shown in the figure are uniquely defined by the value of phase angle (φ) of puckering. The phase angles for compounds 1-3 were computed using the carnal module in the AMBER suite of programs by employing Cremer and Pople's parameters (reference 61). The bound conformation of 1 (blue) lies outside the preferred solution phase conformational families (red) as sampled in MD simulation of free ligand.