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NMR characterization of kinase p38 dynamics in free and ligand-bound forms.
Vogtherr M, Saxena K, Hoelder S, Grimme S, Betz M, Schieborr U, Pescatore B, Robin M, Delarbre L, Langer T, Wendt KU, Schwalbe H. Vogtherr M, et al. Angew Chem Int Ed Engl. 2006 Jan 30;45(6):993-7. doi: 10.1002/anie.200502770. Angew Chem Int Ed Engl. 2006. PMID: 16374788 No abstract available.
H/Br exchange in BBr3 by HSiR3 (R = H, CH3, C2H5): origin of DFT failures to describe a seemingly innocuous reaction barrier.
Rakow JR, Tüllmann S, Holthausen MC. Rakow JR, et al. J Phys Chem A. 2009 Oct 29;113(43):12035-43. doi: 10.1021/jp906502y. J Phys Chem A. 2009. PMID: 19780522
We find that a proper description of intramolecular dispersion interactions arising in the transition state is crucial for a correct assessment of this reaction and that the inclusion of Grimme's empirical dispersion correction effectively compensates for most of th …
We find that a proper description of intramolecular dispersion interactions arising in the transition state is crucial for a correct assessm …