Sentence examples for molecular modelling study from inspiring English sources

To our knowledge, this is the first molecular modelling study conducted with the catalytic binding site of this crystal structure.

These compounds were obtained based on a molecular modelling study which allowed us to perform a structural-based virtual selection.

To gain insight into the molecular determinants that modulate the inhibitory activity of these compounds, a molecular modelling study was performed to explore their binding to the enzyme.

In the molecular modelling study, compound 9i was bound in to the active pocket of EGFR with four hydrogen bonds and two π cation interactions having minimum binding energy ΔGb = −54.4 kcal/mol.

Besides, a molecular modelling study carried out via computational chemistry, made it clear that an acceptable theoretical explanation can be given of how the nature of hinge groups between aromatic rings can affect torsional mobility and gas diffusion of aromatic polyamides.

The synthesis of PNA2 was preceded by a molecular modelling study aimed at evaluating the structural behaviour of the goal seven bases long miR-509-3p/PNA2 heteroduplex in comparison with that of the longer miR-509-3p/PNA1 heteroduplex.

The molecular arrangement of the self-association of this fibril-forming peptide is explained using molecular modelling studies.

The significant cytotoxicity and tubulin inhibition by 2a was rationalized by molecular modelling studies.

Kinetic analysis suggests competitive inhibition and the binding model of these compounds can be rationalized using molecular modelling studies.

The varied biological data sets can be compared to give a more integrated dimension to receptor cross talk mechanisms, with further support from molecular modelling studies.

The significant influence of OH group in tyrosine on the conformation of LET that accounts for the greater efficiency in interfacial adsorption is demonstrated from molecular modelling studies.