Sentence examples for molecular modeling simulations from inspiring English sources

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

In order to understand the results in terms of supramolecular organization, comparisons with molecular modeling simulations are performed.

Moreover, molecular modeling simulations were also performed to predict preferential binding orientation of CENUs with tRNA that corroborates well with spectral outcomes.

Therefore, such theoretical molecular modeling simulations are very indicative of the experimental findings.

Using molecular modeling simulations, the potential distance between the Qdot/DABCYL and 6-Fam/DABCYL was determined.

Furthermore, molecular modeling simulations (conformational analysis and docking experiments) have provided equivocal results on the different bioactive conformations of LCAPs.

A series of novel indoles were designed and their molecular modeling simulation study including fitting to a 3D pharmacophore model using CATALYST program and their docking into the NS3 active site was examined as HCV NS3 protease inhibitor.

In [30], scientists utilize autodock3, which is a molecular modeling simulation software used for protein ligand docking, both in hardware-based virtual machines and in Docker containers.

We would like to thank Aurélie Bornot for her help in molecular modeling simulation.

Simulated data fit well with the aggregate model in a broad range, for 1.0 λ 5.0, contrarily to the case of poly vinyl phenol), where the aggregate model predicted much higher orientation values that those obtained via molecular modelling simulations.

In order to better understand the structure of the inclusion complex between the two chemical species, we have complemented these studies with molecular modelling simulations.