Sentence examples for binding trajectories from inspiring English sources

By concentrating the analysis on the successful binding trajectories, we found that the region of the second minimum is not essential for the binding of barstar to barnase.

The reduction in the binding rate under strong nonnative hydrophobic interactions was caused by non-specific kinetic traps along the binding trajectory.

By dissecting a binding trajectory into an encounter step, an escape step, and an evolution step, we accumulated the transition number (N) and the averaged transition time (measured by the mean passage time, MPT) between any two states.

Figure 5D exemplifies a binding trajectory of a system with <img src="http://journals.plos.org/plosone/article/asset?id=info?doi/10.1371/journal.pone.0015375.e013.PNG" class= inline-graphic"/>  = inline-graphic = 1.50.

(B ) A comparison of the binding trajectory of equivalent nucleotides of A10-RNA (yellow) and A10-DNA (red) bound in the closed state.

The similar but more disparate product distributions with compound 5 favor the conclusion that substrate modifications are primarily uncovering occult reactivities rather than markedly altering substrate-binding trajectories.

These data are consistent with a model in which substrate-binding trajectories for CYP17A1 render the hydrogen atoms at C-16, C-17, and C-21 all accessible for abstraction, but the regiochemical activities toward any given substrate reflect the reactivity of these positions, as well as the residence times within a critical distance from the heme oxygen.

In turn, we reconstructed the whole trajectory binding the different "subtrajectories" right before and after the dark blinking periods.

The alternative is to calculate average binding affinities across MD trajectories including conformations of many low energy-state complexes [32].

These simulations were used to produce maps of residue residue polar and nonpolar interaction free energies to identify key energetic interactions important for binding through the simulation trajectories.

It was found that the use of the AMBER polarisable force field ff02 in combination with the polarisable POL3 water potential results in a more stable secondary structure of this complex and a more consistent predicted free energy of binding with different simulation approaches (single-trajectory, multiple short-trajectory and independent-trajectory simulations).