Sentence examples for molecular modelling with from inspiring English sources

These components were also assessed using molecular modelling with the aim to study their docking properties on a set of six enzymes used in this study.

NA is a Ph.D. candidate at the Medway School of Pharmacy, University of Kent, working in the field of Cheminformatics and molecular modelling with a main focus in the prediction of pharmacokinetic features (transporter binding and volume of distribution).

Therefore, the aim of this study was to evaluate pharmacy student perceptions and the educational benefits of 3D printed molecules in molecular modelling with regards to engagement and learning outcomes when used in a drug-target interaction topic.

However, in order to identify critical residues at the FasL-Fas interface, comparative molecular modelling with other TNF superfamily ligands revealed that this interaction is unaffected by the three FasL glycosylation sites [ 30, 33, 34].

Indeed, when the slightly curved amphipathic α-helical structure of the NaPI VSD was combined by molecular modelling with the structure of one of the adjoining proteinase inhibitor (PI) domains, the VSD seems to protrude from an otherwise compact PI domain [ 11].

The interaction of the metal complexes with DNA was also studied by molecular modeling with special reference to docking.

Initially developed to investigate molecular models with a limited number of atoms, computers now enable investigations of large macromolecular systems with a simulation time reaching the microsecond range.

Molecular models with good predictive power were derived using a hydrophobic field alone and a combination of steric, hydrophobic, and hydrogen bond acceptor fields of the compounds.

The strategy is based on molecular modeling with generalized distance restraints and experimental validation (salt bridge charge inversion; double cysteine substitution and crosslinking).

Furthermore, combining the molecular modeling with impedance detection, the accuracy, specificity and predictability of the ligands binding to the protein could be improved.

All-atom molecular modeling with decamer model compounds of the polymers and (10,2) and (7,6) SWNTs suggests differences in the π π stacking interaction as the origin of the selectivity.