Sentence examples for molecular modelling calculations from inspiring English sources

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.

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.

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.

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.

In addition, our molecular modelling study using QTAIM calculations, allowed us to describe in detail the molecular interactions that stabilize the different Ligand-Receptor complexes.

We present a specific piece of molecular modelling work, combining in silico docking methods, energy minimization calculations and in silico cloning, to develop a rational peptide as a candidate that functions as a resistance inducing agent against L. maculans in B. oleracea var.

All the structural modelling was carried out in UCSF Chimera extensible molecular modelling environment [24].

Molecular modelling results were compared with the insights previously obtained with a homology model of the methyltransferase domain of DNMT1 [4].

Molecular modelling software could bring huge advantages for science students.