Sentence examples for molecular modelling to from inspiring English sources

A first principles approach was taken (thermodynamic and molecular modelling) to develop a list of candidate sorbents.

For the first time in this study, we used molecular modelling to design a suitable hapten (arsanilic acid, ASA) and produced a broad-specificity monoclonal antibody (mAb).

The present manuscript reports the first application of molecular modelling to the design of molecularly imprinted polymers (MIPs) prepared by alkoxysilane sol gel polymerization.

We have insisted, where possible, on the use of complementary methods (calorimetry, X-ray diffraction, infra-red, molecular modelling) to get an in-depth characterization of the adsorption behaviour of such solids.

Moreover, the nature of the recognition between MIP and template has been investigated by NMR and molecular modelling to analyse whether or not it is possible to predict how well a given MIP will perform under set conditions.

Reorganising at the start of 2000 into a seven-programme project (see DDTC's Research Programmes, below) that brings each stage of the drug-discovery process--from molecular modelling to formulation and drug delivery--under one roof within the Department of Pharmacy has given research there a huge boost, says Raimo Tuominen, who leads the Biological Evaluation Programme.

Scientists therefore have to resort to a bizarre toolkit of indirect methods such as X-ray crystallography, nuclear magnetic resonance or cryo-electron microscopy to provide the data that allow three-dimensional molecular models to be reconstructed in the computer.

Rigid internal constraints are used in molecular models to speed up molecular dynamics (MD) simulations.

Multiscale modeling and simulation techniques ranging from microscopic molecular modeling to classical continuum modeling are seamlessly coupled.

Here we applied computational molecular modeling to identify ligand recognition mechanisms unique to P. vivax and P. falciparum ADA.

The calculated friction coefficient is passed from the molecular model to the continuum model in the proposed multiscale model.