The three structural types found from geometry optimizations. The subscripts of the labels refer to the distances (denoted by dashed lines) between the centroids of the rings (R), the O⋯H distances for the N- and C-terminal H-bonds, respectively (N and C), denoted, respectively, by dotted and full lines.
Critical distances (angstroms) for structures A–C (see Figure 1 ) optimized on a BSSE-corrected surface.
Critical distances (angstroms) for structures A–C (see Figure 1 ) optimized on a normal (non-BSSE-corrected) surface.
Energies (kcal/mol) of aggregation of monomers to parallel sheets of (acetylPheNH2)4 obtained using traditional and dispersion functionals with the d95** basis set on both CP corrected and non-CP corrected surfaces. See Figure 1 for structures.
ΔEint (kcal/mol) for aggregation of parallel sheets of [acetyl(Phe)NH2]4 from individual strands using several functionals with the d95** basis set including decomposition into backbone (BB) and aromatic ring components as well as ΔH and ΔG for the full aggregate. See Figure 1 for structures A, B, C and text for full explanation.
ΔE's (kcal/mol) for aggregation of parallel sheets and sums of pairwise interactions using DFT, MP2, and CCSD(T) with the cc-PVTZ basis set for structures of Figure 1 .
Solvation free energies (kcal/mol) of parallel sheets of [acetyl(Phe)NH2]4 calculated using CPCM and SM5.2 for structures of Figure 1 .
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