Sentence examples for molecular simulations using from inspiring English sources

This approach is validated through molecular simulations using a constitutive atomic electrostatic model.

We present a CPU GPU system for runtime acceleration of large molecular simulations using GPU computation and memory swaps.

Molecular simulations using the quasicontinuum method are performed to understand the mechanical response at the nanoscale of grain boundaries (GBs) under simple shear.

Molecular simulation using thermodynamic integration or perturbation theory allows the calculation of these equilibria from parameterized force field models; however, the statistical many-body nature of solution environments inevitably complicates molecular interpretations of these phenomena.

Much of the discussed insights were obtained from molecular simulation using advanced sampling techniques, briefly summarized herein for both nucleation-controlled and diffusion-controlled aggregate formation.

The software for molecular simulation used in this study was Discovery Studio 3.5 (DS 3.5; Accelrys Inc., San Diego, USA).

The adsorption of the different molecules on the metal surface was analyzed at a molecular level by molecular dynamics simulations, using Forcite quench molecular dynamics to sample many different low energy configurations and identify the low energy minima[69, 70].

A research scientist and HPCMP user ran nanoscale molecular dynamics simulations using Large-scale Atomic/Molecular Massively Parallel Simulator code (LAMMPS) from Sandia National Labs.

In addition, we performed molecular dynamics simulations using a model SAM system in order to understand the molecular mechanism of the exchange process.

The folding was studied through constant temperature molecular dynamics simulations using a Nose Hoover thermostat with coupling 0.025.

Binding energies were calculated on the basis of molecular dynamics simulations using a realistic corrosive environment.