Respectively, binding to lignin and cellulose are achieved by interaction with the chains of C = C and C-C alternating bonds and interaction with the OH groups [44].
pIC50 is described by contributions from hydrophobic contacts (gray), hydrogen bonds (blue), and interaction with the heme iron (red).
The significance and variance of the heme coordination urges the use of a numerical descriptor other than the binary, presence (1) or absence (0), for describing insignificant contributions (< 1 log unit) of hydrogen bonds and interactions with heme iron (FP1-FP7).
Corrections for intermolecular interactions (dispersion interactions, hydrogen bonds, and interactions with halogens) [ 51– 54] were taken into account in the PM6-DH2X and PM7 parameterizations.
The results show that all drugs can be delivered, but ionized species tend to be withheld more than neutral molecules, suggesting the occurrence of hydrogen bonding and electrostatic interaction with the hydrophilic glass surface.
Intriguingly, the side chain of LC3B Lyshiftsifts remarkably and forms a hydrogen bond and electrostatic interaction with the phosphate group of FUNDC1 pS17.
Specifically, both E50 and K52 on β2 of molA form both hydrogen bonding and electrostatic interactions with K52' and E50' on β2' of molB, respectively.
This is consistent with the fact that charged groups generally exhibit better hydration, via both hydrogen bonding and ionic interactions with water, than their uncharged counterparts.
MAA was chosen as a functional monomer due to the presence of carboxylic groups in a molecule and related potential for creating hydrogen bonding and ionic interactions with 17β-estradiol molecule.
Collagen contains repeating proline-hydroxyproline-glycine (POG) sequences that allow the protein to form a continuous fibrillar structure through hydrogen bonding and electrostatic interactions with amino acids on neighboring protein strands.
