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21
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84986437005
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Macromodel V8.0, Amber* force field, GB/SA water solvation, MC conformational search with 100.000 step and subsequent MD run at 300 K for 100 ps. Mohamadi, F.; Richards, N. G. J.; Guida, W. C.; Liskamp, R.; Lipton, M.; Caufield, C.; Chang, G.; Hendrickson, T.; Still, W. C. J. Comput. Chem. 1990, 11, 440-467.
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The weaker binding compared to that of alanine is probably due to the more extensive solvation of dianions in water: Minofar, B.; Mucha, M.; Jungwirth, P.; Yang, X.; Fu, Y. J.; Wang, X.-B.; Wang, L.-S. J. Am. Chem. Soc. 2004, 126, 11698-11691.
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