Sentence examples for molecular modelling tools from inspiring English sources

Crystal structure analysis and molecular modelling tools allow to present some explanations consistent with these data.

With the advent of powerful, inexpensive graphics hardware, a variety of molecular modelling tools are now available for personal computers (PCs).

We have observed that the keys of the success when using molecular modelling tools for predictions rely on the selection of the appropriate model, representative of the molecular structure, and the use of physically meaningful molecular parameters.

In an attempt to design opioid-nociceptin hybrid peptides, three novel bivalent ligands, H-YGGFGGGRYYRIK-NH2, H-YGGFRYYRIK-NH2 and Ac-RYYRIKGGGYGGFL-OH were synthesized and studied by biochemical, pharmacological, biophysical and molecular modelling tools.

By means of the spectroscopic data and the information provided by molecular modelling tools, we characterized the structure of the species and analyzed the topological details of the protonation and complexation processes.

In this context, bioinformatics and molecular modelling tools can play an important role in the identification and structural investigation of molecular targets that are essential for the survival of T. cruzi.

It also demonstrates the utilities of different molecular modeling tools to elucidate the SAR.

The utility of molecular modeling tools in the design/screening of surfactant molecules for flotation separations is discussed.

The combined quantum mechanics/molecular mechanics (QM/MM) and the ab initio molecular dynamics methods (AIMD) are fast emerging as viable computational molecular modeling tools.

A scientific design methodology based on molecular modeling tools available today is presented for arriving at the most suitable reagent combinations for a given flotation separation problem.

Combining molecular modeling tools and biochemical assays we evaluate the kinetic and molecular details of the inhibition of human MAO by 1,4-NQ, comparing it with TMN and menadione.