Figure 9 compares the hydration number derived from the MD simulations (RDF and geometrical H-bonds
) with the average hydration number calculated from the thermodynamic properties for hydrated CuCl x n[H.sub.2][O.sup.0] (n = 1-14) species derived by Migdisov et al.
"It offers a new paradigm in perovskite design as further explorations beyond the tolerance factor limit could prevail for cationic blends while preserving a 3D structure with improved stability through increased number of H-bonds
within the inorganic framework -- a problem that we are now close to solving."
(b) An illustration of intermolecular H-bond
in the crystal of Z isomer: only a pair of dimers is shown for clarity, and the red-dashed lines correspond to the H-bonds
Docking studies against CDK-2 revealed that all PCNPs (except neoamphimedine and varamine A) form H-bonds
Thus, biomolecules are capable of establishing H-bonds
with water and to play the role of matrix for giant crystal lattices of water, called clusters.
The number of hydrogen bonds (H-bonds
) is calculated using Gromacs tool g_hbond.
Both of them are responsible for the formation of oxyanion hole during the enzymatic activation on binding of the substrate and makes strong H-bonds
with the substrate.
When acetazolamide goes from the monomer form to the dimer or to the water cluster, alterations in the vibrational spectra, due to formation of H-bonds
, are estimated.
Formation of the H-bonds
in 1 and 2 shifts the electronic density along the molecular backbone of the dye and this effect leads to hindering rotation of the rhodanine moiety around the C=C bond of the central conjugated system to achieve the stable isomer form intrinsic of the dyes 1a and 2a.
According to the docking poses shown in Figure 5, T2384 has n interactions with residues Phe264 and Phe363, hydrogen bonds (H-bonds
) with residues Cys285 and Lys367, and hydrophobic contact with other nine residues.
L9Y24 and L11-F22 (PB1 numbering) were crucial for stabilizing the beta-hairpin conformation.
Recall last month's "not-really-accurate-but-mentally-helpful" analogy of H-bonds
as being like tiny magnets.