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Figure S1 shows the optimal structures of the thirty-six hydrogen bonded peptide-base complexes and some selected maininteraction distances. (Plain: MP2/6-311+G(d,p); Italic: MP2/6-311+G(d,p) with BSSE correction; Bold: Eq.(1).) Table S2shows the binding energy curves of the thirty-six hydrogen bonded peptide-base complexes. The asterisk points represent the
(Plain: MP2 / 6-311 + G (d, p); Italic: MP2 / 6-311 + G (d , p) with BSSE correction; Bold: Eq. (1).) Table S2shows the binding energy curves of the thirty-six hydrogen bonded peptide-base complexes.