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. Author manuscript; available in PMC: 2012 Oct 27.
Published in final edited form as: J Comput Chem. 2011 Apr 27;32(10):2119–2126. doi: 10.1002/jcc.21794

Figure 9.

Figure 9

A comparison of the MM (red) and experimental (black) infrared spectra for Org27569 is presented here. The calculated IR spectrum (using the CHARMM parameters developed here) shows good correlation with the experimental IR spectrum.