Sentence examples for molecular dynamics approach from inspiring English sources

Here, a molecular dynamics approach to assessing the immunogenicity of nanoparticles based on structure is presented.

This chapter focuses on the accelerated molecular dynamics approach, which belongs to this class of methods.

Here we present a coarse-grained molecular dynamics approach to lipid bilayer self-assembly around membrane proteins.

At the nano scale, the mechanical properties of carbon nanotubes (CNT) is derived by the molecular dynamics approach.

Here, we report the detailed structural interpretation of mass spectrometry data from fast photochemical oxidation of proteins (FPOP) experiments at atomic resolution in a biased molecular dynamics approach.

Here we describe a novel method for analyzing the water-ring network that predicts kinase selectivity based on a molecular dynamics approach.

Both the magnitude of the electrocaloric response, ΔTmax, and the temperature where the maximum is observed, T*, are comparable for both molecular dynamics approaches.

Thermal conductivity was calculated using both equilibrium as well as non-equilibrium molecular dynamics approaches and the results were found to be in good agreement with experimental findings.

Tyagi et al.[ 24] have optimized arylthioindole compounds for efficiently disrupting tubulin assembly towards anti-cancer therapy, using QSAR and molecular dynamics approaches.

Overall, the employment of force field and molecular dynamics approaches appears to provide a better representation of the experimental data to when compared to the static description provided by hybrid QM/MM approaches when compared to a static description.

Car Parrinello or Born Oppenheimer molecular dynamics approaches address the short time scale sampling issue, but how to effectively use QM to study phenomenon covering longer time scales will be the focus of future research.