Sentence examples for molecular modelling reported from inspiring English sources

Recently, detailed structural reconstructions using electron microscopy and molecular modelling reported that the formation of spiral helices in the natively produced nitrilases may be related to the removal of 39 C-terminal amino acids from the wild-type protein [ 12].

Successful attempts to identify selective Cdk4 inhibitors using structure-based chemical design and molecular modelling have been reported.

A reinvestigation of form II, based on electron diffraction data and molecular modeling simulations, is reported.

Next, starting from the reported molecular model of the AIF/CypA complex, we designed and prepared two AIF peptides, corresponding to the predicted interface between the two proteins (Supplementary Figures 1C E).

We used Sybyl8.0 to build molecular models for the previously reported APE1 inhibitor, CRT0044876, and to build models for three prototypical scaffolds (M1, M2 and M3) that were predicted to fit well into the APE1 binding site cleft and interact with key residues.

The present manuscript reports the first application of molecular modelling to the design of molecularly imprinted polymers (MIPs) prepared by alkoxysilane sol gel polymerization.

The Amber99 physics-based potential energy function [as implemented in the TINKER molecular modelling software (Ponder, 2004)] was used in all experiments reported in this article.

We report molecular modeling and functional confirmation of Ole and HT binding to HIV-1 integrase.

Here, we report the design, synthesis, biological evaluation and molecular modelling of the small cyclic peptide, which shows a good inhibitory effect on VEGF165/NRP-1 VEGF165/NRP-1 = 0.18 μM).

Gund et al. have reported the molecular modeling of several σ1 receptor specific ligands: PD144418, spipethiane, haloperidol and pentazocine in a bid to develop a ph4 for σ1 receptor-ligand binding under the assumption that all the compounds interact at the same receptor site [13].

Molecular modeling of BGTl based on reported crystallographic data from BGPh confirms the presence of a hydrophobic patch similar to the one present in BGPh.