Sentence examples for molecular dynamics analysis from inspiring English sources
The mechanical behavior of graphene under various indentation depths, velocities, and temperatures is studied using molecular dynamics analysis.
The phonon dispersion and ab initio molecular dynamics analysis indicate its good kinetic and thermodynamic stability.
Molecular docking and molecular dynamics analysis were carried out to understand the molecular level interactions.
This study is to clarify the issue with the aid of a systematic molecular dynamics analysis.
Screening of the best drug leads was evaluated from several parameters, such as docking and interaction analysis, pharmacology, in silico preclinical trial and molecular dynamics analysis.
Molecular dynamics analysis indicated decreases in the values of Van der Waals, electrostatic energy and potential energy of NPRB/VNP compared to NPRA/VNP.
Even without a phosphate group, however, OPAR has a pI of 3.60, which our molecular-dynamics analysis predicts will result in strong interaction with the {100} face of HA (see Figure 2).
Comparison of the PONDR analysis of OPN and the molecular-dynamics analysis of adsorption to the {100} face of HA shows that strongly interacting regions of the protein tend to be highly disordered, whereas poorly interacting regions tend to be relatively ordered.
In our previous studies on the OPN-COM interaction, we validated our molecular-dynamics analysis by examining the ability of fluorescently labelled OPN peptide 220 235 (P3) to adsorb to COM crystals by confocal microscopy, and its effect on crystal growth habit by growing COM in the presence of peptide and determining crystal size by scanning electron microscopy [9].
By employing classical molecular dynamics, correlation analysis of coupling between slow and fast dynamical modes, and free energy (umbrella) sampling using classical as well as mixed quantum mechanics molecular mechanics force fields, we uncover a possible pathway for phosphoryl transfer in the self-cleaving reaction of the minimal hammerhead ribozyme.
Molecular dynamics simulation analysis supported the good fit of NMAGT to the active pocket.
