Significados de molecular modelling em inglês

Further support comes from detailed sequence analysis and molecular modelling studies.

Relative binding energies were calculated for the series of complexes using several empirical molecular modelling approaches.

Through molecular modelling studies insights into the structural basis of HCS deficiency in MCD are discussed.

Moreover, molecular modelling allowed determining the electrostatic potential density maps and the hydrogen bonds of antibiotics and the glass matrix.

The phosphoinositide-PH domain interaction can be abolished selectively by point mutations in the putative binding pocket predicted by molecular modelling and NMR spectroscopy.

Structure-activity relationships and molecular modelling showed that some substitutions, such as benzyloxy or chlorine atom, improve the best interaction with active site of hMAO-B.

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.

Protein structural determinants underlying binding selectivity were revealed using comparative 3D molecular modelling of AP2 domains in complex with cis-elements.

Molecular modelling indicated that the mutation may interfere with the interaction of the bric-a-brac domain with Cullin 3.

Molecular modelling of the enzyme predicted that a Ser-Ala-Asp motif which is believed to be a helminth-specific epitope is exposed.

Molecular modelling studies have also been undertaken to understand the prospective ligand-Aβ complexes as well as to rationalize the experimental findings.

Molecular modelling revealed the structural determinants possibly accounting for the differential regulation of transcription through the two ERs exhibited by 8.

Molecular modelling suggested that this would result from the formation of an additional hydrogen bond in the protein acylhomoserine lactone binding cavity.