Sentence examples for simulation timescale from inspiring English sources

In the last section, we investigated the result with different simulation timescale to see if the non-equilibrium behavior can be captured in the simulator used in this paper.

Monovalent ions, in contrast, sample quite well at a 50-ns simulation timescale.

For example, the Lancelot's structure exhibits visible local deformations, which are not repaired on our simulation timescale.

Modeling is limited by the accuracy of the force field and simulation timescale but carefully executed MD simulations can be quite useful (23– 49).

However, simulation timescales must often span hundreds of milliseconds, with large numbers of trajectories required to ensure statistical convergence.

The convergence of each simulation, within the limitations of the simulation timescales, was checked by calculating conformational and energetic properties in time windows of increasing lengths (see Materials S1, Figure S1, and Figure S2).

However, given the practical limitations of simulation timescales, Steered MD studies are typically performed at pulling velocities of ∼1 Å/ps which is typically 108 orders of magnitude greater than used in the experimental AFM studies.

It is likely caused by the short simulation timescales.

We have to employ much higher temperatures than used in experiments to observe significant changes in the protein over atomistic simulation timescales of nanoseconds.

The final snapshots in Fig. 6 show that, on the simulation timescales, the adsorbate explores a more extended region of space when it diffuses on binary, rather than ternary membrane mixtures.

The remaining poses were furthermore clustered by RMSD with a 3 Å cut-off in order to have a coarser landscape of the possible binding poses, also considering we were not interested in running the free energy calculations on similar binding orientation that can interconvert within the simulations timescale.