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Perez-Hernandez, G., Paul, F., Giorgino, T., De Fabritiis, G. & Noe, F. Identification of slow molecular order parameters for Markov model construction.
The main result of this work is the introduction of two novel independent scalar observables, or "order parameters" for ice floes, summarizing the properties of the distribution of sizes and of shape anisotropies respectively.
Notably, including backbone flexibility leads to significant improvements in modeling side-chain order parameters for ten of the 17 proteins in the set.
These data, along with a concomitant decrease in lipid order parameters for the upper-tail region, suggest that indolicidin binding results in membrane thinning, consistent with recent in situ atomic force microscopy studies.
We present a family of physical formulations, and a numerical algorithm, based on a class of general order parameters for simulating the motion of a mixture of N (N⩾2) immiscible incompressible fluids with given densities, dynamic viscosities, and pairwise surface tensions.
Here, α = i, v and L is the Ginzburg-Landau (Allen-Cahn) mobility (Allen & Cahn, 1979), which is considered to be independent of all order parameters for simplification.
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Pertinent parameters as crystalline content, crystallite orientation and segmental order parameter for the amorphous fraction are determined.
We explain the meaning of the order parameter for k-core percolation, and reveal the origin of the specific critical phenomena.
Therefore, the downhill character of gpW in the absence of force is inherent to this protein and not an artifact arising from the use of the molecular extension as order parameter for folding in the no-force regime, as it has been reported before for the two-state folder GB135.
Orientation of the mesogens in the LCEs under uniaxial elongation has been evaluated in terms of order parameter for orientation (f) obtained by i.r.-dichroism measurements.
The orientational behaviour of the mesogens and the stability of [B]-[B], [C]-[C], and [B]-[C] interactions were characterized by an order parameter for the mesogens as a function of simulation time.
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