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Jadavji NM, Farr TD, Lips J, Khalil AA, Boehm-Sturm P, Foddis M, Harms C, Fchtemeier M, Dirnagl U

doi: 10.1038/ni.2005 78 ProcacciniCDe RosaVGalganiMAbanniLCalGPorcelliniAet al

Proc Natl Acad Sci USA 101 , 77117715, (2004)

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We then computed the QM-based descriptors (with both DFT and PM7 methods) on the experimental conformation, and we compared the results with those derived from the corresponding QM-optimized geometries (Supporting_TableS 4a, Supporting_TableS 4b)