hydrogen bond

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a chemical bond consisting of a hydrogen atom between two electronegative atoms (e

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20-O-(2,E,4,E-Decadienoyl)ingenol and the residues of FKBP52 form some unstable H-bonds. Tyr113, O21 and H60 form only transient H-bonds during MD, whereas Asp68 and Lys121 form a stable H-bond with 20-O-(2,E,4,-E-decadienoyl)ingenol from 13 to 20 ns.
However the PU/PAni[.sub.TSA] membrane did not show this behavior, suggesting the occurrence of H-bonds between polyaniline amines and PU.
Distance of H-bond between the ligand and essential amino acids was calculated too.
We selected the occupancy of H-bonds to be greater than 50% in each TCM complex and we inspected the H-bond distance (Figures 9-11).
Table 1: H-bond occupancy for key residues of PP2A protein with trichosanatine and squamosamide overall 5000 ps of molecular dynamics simulation.
The H-bond plays an important role in protein and ligand interaction.
In Figure 12(a), snapshots of sinapic acid-4-O-sulfate forms H-bond interactions with Gly22 and Lys106.
All the molecules in the designed set of thiazole derivatives were assessed for Lipinski parameters like molecular weight, H-bond acceptor, H-bond donor, rotatable bond logp, and predicted oral absorption.
Although long polymers, PVA behaves similarly to trehalose in this application by closely associating with and coating individual DNA strands, providing H-bond donors and acceptors and displacing most if not all of the hydrating water molecules.
The crystal packing of 3 features a combination of N-H...N and N-H...O hydrogen bonds which form H-bonded ribbons extending down the x-direction, stabilised by N(2)-H(2)...O(1) and N(3)-H(3B)...N(3) hydrogen bonds (Fig.
One approach is to analyze the structures of crystalline solids based on the pairing of H-bond donors and acceptors.
Moreover, the peaks of COOH and N[H.sub.3.sup.+] disappeared which represented the loss of H-bond among DMPS.
It has been shown earlier that electron density and its Laplacian correlate with H-bond energy, especially for homogeneous samples of interactions [31, 40, 43].
As shown in Figure 4(c), the simulated favorable binding site of 5-Fu at zero loading indicates that the one 5-Fu molecule prefers to locate in the channel center with short H-bond and Dy-O interactions could be observed (2.991 [Angstrom] and 2.915 [Angstrom]).