The molecular docking results indicated that the interaction between paeoniflorin and HSA was dominated by hydrophobic forces as well as hydrogen bonding, which were consistent with our experimental results.
As shown in Table 4, the ρ of the N-H...O bond is larger than that of the O-H...O bond, which is consistent with the N-H...O interaction having a shorter H-bond distance.
It is clear from the Intra-Hbond graph [Figure 4] that all conformations of these 8 ns trajectory had equal number of H-bonds, which is consistent with respect to the RMSD graph of LPKC protein and supporting the fact that LPKC acquired a stable conformation during later part of the simulations.
The aromatic proline interaction also could potentially, with appropriate geometry, be additionally stabilized by interactions between the aromatic π orbitals and the σ* orbital of the C H bond, which is consistent with the observation of sub-van der Waals distances in a significant number of C H/π interactions, including those in small molecules, peptides, and proteins.
The results indicate that PahZ1KP-2 can hydrolyze the β-amide bond, but not the α-amide bond, which are consistent with the results of our previous NMR study of the products of tPAA hydrolysis by PahZ1KP-2 (Hiraishi et al. 2009).
Raman spectroscopy confirmed that the Si coating formed a homogeneous nano-SiC layer and XPS indicates the presence of C Si and Si O bonds, which are consistent with the Si encapsulation of BCNTs.
X-ray photoelectron spectra confirm the dominant pyrrolic N bonding configuration, which is consistent with the Raman spectra compared with the pristine graphene.
Most notably, variability of thermodynamic quantities correlate well to overall statistical characteristics of H-bond networks, which is consistent with the arguments made by Cooper [48].
FTIR analysis of the ND-nanogel demonstrates the characteristic peaks for amide bonds and amines, which is consistent with the presence of chitosan and PEI.
The parameter ρ, which describes the electron density at the QTAIM-derived bond critical point (BCP), increases from 1 to 2 to 3, as expected based on the decreasing Y As bond lengths, and which is consistent with the change in λ.
