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note
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Molecular mechanics calculations were run with the Insight II (release 98.0) program using the Discover 3 calculation mode (MSI, San Diego, USA). The extensible systematic force field (ESFF) was used. Energetically optimized conformations were obtained by sampling structures during molecular dynamics simulations. They were run for 10 ps at 400 K using the NVT method, with 1 fs time steps. From energy/time curves, six to seven minima were chosen and minimized. The same iterative operations (dynamic simulations and minimizations) were undertaken on these minima until no energy variation was observed. For each minimization, rms < 0.001.
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