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. Author manuscript; available in PMC: 2010 Jul 2.
Published in final edited form as: J Comput Aided Mol Des. 2007 Feb 28;21(1-3):131–137. doi: 10.1007/s10822-007-9104-4

Figure 4.

Figure 4

Plot of prevalencies of individual modes vs experimental ln(1/Ki) values, calculated from the best mm QM/MM LR correlation (the last line in Table 1). Individual modes m1 - m8, representing time-averaged structures for consecutive 25-ps MD simulations, are shown in black, red, green, gray, cyan, yellow, purple, and blue colors, respectively.