Energetic roles of hydrogen bonds at the ureido oxygen binding pocket in the streptavidin-biotin... Klumb LA, Chu V, Stayton PS (1998) Energetic roles of hydrogen bonds at the ureido oxygen binding pocket in the streptavidin-biotin complex. ... Klumb,Lisa,A.,... - 《Biochemistry》 被引...
Protein structures are stabilized by multiple weak interactions, including the hydrophobic effect, hydrogen bonds, electrostatic effects, and van der Waals interactions. Among these interactions, the hydrogen bond is distinct in having its origins in electron delocalization. Recently, another type of elect...
iFgni(ggSut.Oore.O S4.–e) Ti bonds and –OH groups adsorbed on the surface. No significant changes were observed at the position or the width of the photopeaks. Figure 4f presents the XPS spectra of the F 1 s region for the F doped samples. For the toFhn:TetiCOhel22sspua...
Simulation of a short-hydrogen bond is particularly problematic for simple molecular mechanics based representations due to the inability of the force-fields to properly capture the electronic nature of such bonds. Thus, we used QM methods to assess the energetics of the E127-Y158 hydrogen bond b...
at room temperature and at much lower temperatures where it is easier to compare experiment with theoretical predictions. The review also touches on the slow periodic exchange of protons between the two formic acid monomers, which is enabled by these hydrogen bonds and by the symmetry of the comp...
In the DFT calculations, we initially placed the H atom on the intact cluster surface away from the Au atoms; during geometry optimization, we found that the H atom spontaneously moves into the subsurface to interact directly with the central Pt atom while breaking some surface Au-Au bonds. ...
During simulations, the calculate bonds tool monitors bonds, and automati- cally recalculates bonds if the position of the atoms changes. Typical NVT coupled to a NooséHover thermostat run time for all our simulations were 2.5 ns with time steps of 0.1 fs25. Different simulation ...
Hydrogen is stored as high-pressure gas, liquid, and solids that exhibit chemical and physical hydrogen bonds (metal hydrides and carbon-based materials) [6,7]. High-pressure gas is stored in the tanks of fuel cell vehicles and the tubes of hydrogen-charging stations. Large-scale storage is...
The hydrogen bonds properties of 2,6-difluorobenzamide, 5-hydroxyquinoline and 4-hydroxybenzoic acid were investigated by Car–Parrinello and path integral molecular dynamics (CPMD and PIMD), respectively. The computations were carried out in vacuo and in the crystalline phase. The studied complexes ...
The interaction of the "dual swords synergistic effect" generated by two types of hydrogen bonds can quickly break the non-covalent interaction force (π-π stacking, Van der Waals force, hydrogen bonds) of IAA at the heavy oil–water interface, quickly promote the aggregation and coalescence ...