Sentence examples for molecular modeling the from inspiring English sources

Through computational molecular modeling, the optimum ratio between the functional monomer and molecular template was selected.

With the aid of molecular modeling, the binding modes of compounds 9 and 22 with β-secretase were compared.

In conjunction with experiment-guided molecular modeling, the structures suggest a conserved receptor chemokine complex architecture, while highlighting the diverse details and functional roles of individual interaction epitopes.

Using molecular modeling, the mechanism of action was hypothesized to involve the chelation of the divalent metal ions inside the IN active site.

In combination with functional studies and molecular modeling, the structure provides insight into the binding mode of naturally occurring CB1 ligands, such as THC, and synthetic cannabinoids.

Assisted with molecular modeling, the structure activity relationship and the selectivity of selaginpulvilins were also well explored, which would facilitate the future rational inhibitor design or structural optimizations.

Molecular modeling guided the design of the series.

As it was predicted by molecular modelling the best results were obtained for the MIP prepared with MBAA.

Based on molecular models, the disulfide bonds would form only if the engineered cysteines on adjacent subunits moved ∼5 Å.

The molecular modeling of the synthesized compounds has been drawn and their molecular parameters were calculated.

The molecular modeling revealed the interaction level of these molecules comparable to that of nevirapine.