Molecular modelling calculations based on the AMBER 3.0 force field show that, in fact, the polypropellane backbone is considerably rigid.
Based on molecular modelling calculations these differences are assigned to cis and trans conformations of the main chain segments.
Based on molecular modelling calculations, these peptides contain a hydroxyproline building block that serves also as the point of attachment to the solid phase.
The solution and solid state conformations of several 6-O-methyl homoerythromycins 1 4 were studied using a combination of X-ray crystallography, NMR spectroscopy and molecular modelling calculations.
The geometry that the clip molecules adopt in solution and in a series of X-ray crystal structures is compared with favourable geometries predicted by molecular modelling calculations.
By means of molecular modelling calculations, it has been observed that monomer TBAPB preferably adopts a contorted, rotation-restricted conformation, what can explain the special characteristics observed in the reported polyimides.
Mineralogical characterization studies as well as geochemical modelling calculations also indicate that the effect of sulfate and silica sand on the efficiency of the reactive zone should be considered carefully during design and operation of low-cost field PRBs.
An accurate prediction of the temperature fluctuations is important to assess potential thermal fatigue damage to components, and traditionally this has been done by RANS turbulence modelling calculations with limited success.
Various cations can be used to generate the cationized species, and highly specific cation cyclic oligomer interactions are apparent in the adducts with Na+, K+, NH4+ and H+: some of these can be rationalized through molecular modelling calculations.
