Sentence examples for using the molecular simulation from inspiring English sources
After applying the interaction energies found using the molecular simulation technique, we predicted the swelling equilibria for the hydrogels in a water system.
To investigate the effects of composition ratios on the properties of PVA/PVP blend membrane, five models of blend membrane with the composition ratios of 4/0, 3/1, 2/2, 1/3, and 0/4 were constructed and simulated using the molecular dynamics simulation.
The binding mode of this compound in tubulin was predicted using the molecular docking simulation.
In this paper, we present a scalable, reusable platform to choreograph large virtual screening experiments over a computational grid using the molecular docking simulation software DOCK.
The best model from Modeller and the best model from I-TASSER were picked out and minimized using the molecular dynamics simulation package Gromacs 4.5 (Gong et al., 2010) using OPLS force field3.
The plastic deformation mechanism of Cu nanowires is studied using the molecular dynamics simulation method by applying uniaxial tension along the [1 0 0] direction at a constant strain rate and constant temperature.
This paper investigates the mechanical properties of graphene/PMMA nanocomposite system by using the molecular dynamics simulations.
Based on the accurate atomic partial charge distribution determined by density functional theory calculations, the electrochemical double layer structural and capacitive properties at the rGO/NaCl aqueous electrolyte interface are studied using the molecular dynamic simulations.
An aqueous poly vinyl alcohol) (PVA) model has been extensively studied by using the molecular dynamics (MD) simulation method.
In this study, we tackle this challenge by investigating nano-indentation processes submerged in water using the molecular dynamics (MD) simulation approach.
In this paper, we examine the elastic and plastic properties of carbon nanotubes (CNTs) under axial tension using the molecular dynamics (MD) simulation performed in the microcanonical ensemble.
