Sentence examples for molecular modelling experiments from inspiring English sources

These results are in agreement with molecular modelling experiments suggesting that the free energies of the furanoid aldoses serving as starting materials are generally slightly higher than the values for the corresponding open-chain ketose.

Molecular modelling experiments indicate that the low-energy pose might limit the nucleophilic attack on the endocyclic carbonyl group of the thiazolone-based compounds by HNE catalytic Ser195, in contrast to isoxazol-5- 2H -one isoxazol-5- 2H -one

The data from these GST interaction experiments served as a guide for subsequent surface plasmon resonance and molecular modelling experiments.

Molecular modelling experiments were employed to compare the molecular shape and functional group complementarity of structural analogues with hit compound 1.

DDB performed the molecular modelling experiments.

We performed molecular modelling studies, to rationalize the NMR experiment results described above.

These results were further confirmed in our own recent work by molecular modelling studies and IFT (isothermal fluorescence titration) experiments [ 13, 2].

Data from NMR titration experiments in conjunction with a molecular modelling approach was used in predicting the relative ratios of template to functional monomer and furthermore determined both the choice of solvent (porogen) and the amount used for the study.

L.J.W. performed all model building, refinement, structural analysis and modelling experiments.

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].