Most of the implicit solvation models implemented in MD packages are routinely tested for their ability to reproduce conformational equilibria in explicit solvent and the cognate ensemble average properties (rmsd, rmsf, radius of gyration, exposed and buried atomic areas) [ 25,26,32,33,57].
After driving two thousand miles to the museum, he was distressed to find that the atomic-weapons area was closed for renovation.
Therefore, the strain-dependent friction was attributed to the atomic scale contact area variations under the applied strain.
Further analysis of the atomic scale contact area was conducted to clarify the mechanism of such strain dependence.
Linear relationships were obtained between Freundlich adsorptive capacity (KF) and elemental atomic ratios, surface area and pore volume.
X-ray diffraction, specific surface area, atomic emission and absorption spectroscopies, Mössbauer spectroscopy in controlled atmosphere, between room temperature and 22 K, H2 chemisorption and volumetric oxidation were used to characterize the solids.
The composition of support and surface species (NiMo) of catalysts were characterized by specific surface area, atomic absorption, SEM-EDX, XRD, temperature programmed reduction (TPR), Raman analysis, scanning electron microscopy (STEM) and transmission electron microscopy (TEM).
Calculated by the formula of Tb/(Tb + C), in which the sign of atom means the peak area, the atomic concentration of Tb ions were 0.55%.
The ADMET descriptors (325) consisted of molecular weight, number of rings (total, aromatic, aliphatic), numbers of specific functional groups, geometric descriptors (moments of inertia, radii of gyration, surface areas), atomic partial charges, number of heteroatoms, fraction of bonds (single, double, triple), charge, hydrogen bonding descriptors, molecular ionization.
For refinement of the atomic model, masked areas of the canonical map corresponding to the 60S and the 40S/IRES were used independently.
