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Figure 3
The conformations of MPD from MD simulations in vacuo. (a) (R)-MPD at 300 K; (b) (R)-MPD at 370 K; (c) (S)-MPD at 300 K; (d) (S)-MPD at 370 K. In (a) the dashed lines mark the nine bins used in the free-energy calculations. The red circles are the nine locally stable conformers obtained from quantum-chemical calculations; the corresponding label for each conformer is shown in bold. The results of the simulated-annealing experiments lie within the green squares.

Journal logoBIOLOGICAL
ISSN: 1399-0047
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