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A low-dose, high-resolution, electron-diffraction technique has been used to calculate local orientational order parameters from thermotropic liquid crystal polymer (TLCP) fibers.
Thus, a small number of QAA basis vectors can be used reliably to extract biophysically relevant order parameters from MD simulations.
The order parameters from the simulations indicate that the dye molecules are more aligned than the host molecules in the guest host system.
To this end, we compared order parameters from the two Cdc25C complexes, WT/Cdc25C and I28A/Cdc25C, by evaluating the difference Δ SAXIS,CMP2 = SAXIS,CMP WT2 – SAXIS,CMP WT2A2.
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Zhang & Bruschweiler derive an analytical expression to calculate the order parameter from NMR and X-ray structures51.
Nevertheless, from the visual analysis of the results and from previous studies attempting to predict 1-S2 (NMR order parameter) from NMR ensembles, some intuition can be derived.
To circumvent this, an estimation of the order parameter from the HRTEM images taken at different zones inside the GaAsBi layer was carried out.
In order to obtain an estimate of how the ordering is distributed along the layer, we have analysed the intensity of ½ 111-type and 111-type spots in FFTs and calculated the order parameter from the bottom, middle and top of the layer in sample S100 (Figure 4d).
In Fig. 5 the theoretical estimate of the order parameter from the mean-field approximation is compared against simulations for different values of J.
Residual heat capacities, derived from the temperature dependence of order parameters, range from near zero to near 100 J/mol K residue and correlate with this energy landscape.
We have compared Srel values with fast motional order parameters derived from the short MD simulations performed from the ensemble of AMD-derived sub-states.
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