Sentence examples for molecular simulation using from inspiring English sources

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).

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.

After that, our server performs a molecular docking simulation using GOLD and AutoDock Vina.

metals (Cu, Au and Ni) has been studied by molecular dynamics simulation using Finnis Sinclair (FS) potential.

Molecular dynamics simulation using NPT ensemble has been used to obtain specific volume as a function of temperature for different compositions of MMA/F10MA blends.

The diffusion coefficients of gases were determined via NVT molecular dynamics simulation using the COMPASS force field up to 500 or 1000 ps simulation time.

Frictional resistance accompanying steady sliding motion is studied systematically as a function of various experimental parameters by means of molecular dynamics simulation using a two-dimensional model.