Sentence examples for molecular modeling simulation from inspiring English sources

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.

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.

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

Molecular modeling simulation studies were performed in order to predict the biological activity of proposed compounds.

Molecular modeling simulation studies were performed in order to predict the biological activities of the proposed compounds.

This paper investigates the molecular modeling simulation approaches for understanding the blend compatibility/incompatibility of poly l-lactide), poly l-lactideinyl alcohol), PLL.

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

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

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

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.