Sentence examples for molecular modelling approach from inspiring English sources
A molecular modelling approach to design surfactants for industrial applications is presented.
Based on a molecular modelling approach we designed and synthesized novel C15-substituted estrone derivatives.
The adopted strategy involved a molecular modelling approach, the synthesis and biological evaluation of new designed compounds, enantiomers separation and absolute configuration assignment.
A new molecular modelling approach based on physico-chemical and pharmacokinetic properties, called Volsurf plus, was used to design new heterocyclic compounds with antiproliferative activity.
We have designed peptidomimetic PR inhibitors containing a novel dihydroxyethylenediamine –Phe-Ψ[CHOH CHOH]-Pro– core using molecular modelling aPhe-Ψ[CHOH CHOH]-Pros the inhibitory Phe-Ψ[CHOH CHOH]-Proin terms of coreusingrelative enzymoleculartor comodellingn Gibbs free energies (ΔΔGcomp).
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.
Molecular modelling approaches and docking studies, used to investigate inhibitory profiles, indicated that trifluoromethyl substitutions of the aryl group and the benzene ring present at the oxygen side of the carbamate molecule had a significant impact on the activity.
Molecular modelling approaches predict that Lys-linked diUb exists in an open conformation and cannot adopt a compact conformation due to steric occlusion [ 35].
For formulated products, an integrated experiment-molecular modelling approach to generate the formula with the specified product attributes is followed.
A search was therefore undertaken for a next generation and divergently synthesized dendrimer that was a smaller and simpler dendritic structure using a molecular modelling-based approach and our recently described design principles (Barata et al, 2011c).
Using high-resolution cryo-electron microscopy and molecular modelling combined with biochemical approaches, we determined the I-layer structure and located its various components in the electron density.
