Sentence examples for using a molecular simulation from inspiring English sources
First, a putative 3-D model structure of human olfactory receptor protein (P30953) was modeled using a molecular simulation method.
One way to circumvent this issue is to use a molecular simulation approach in which each domain can be directly observed.
To explore the effects of such disorder further, the dynamic behavior of the 2D granular packing is numerically modeled using a molecular dynamics simulation that incorporates an elasto-plastic contact model and allows for a variability of particle size that incorporates bead diameter tolerance.
The deformation behavior of amorphous and nanocrystalline pure Ni thin films has been investigated using a molecular dynamics simulation study based on a semi-empirical interatomic potential (MEAM).
The correlation between experimentally observed plasticity and various materials properties that have been mentioned as being related to the mechanical properties of bulk metallic glasses (BMGs) has been investigated for Cu Zr binary BMG alloys using a molecular dynamics simulation.
Two κ values were in good agreement with those computed using a molecular dynamics simulation (18), while the remaining κ values and R values have not been previously reported.
We use a molecular model based on atomistic simulations called 2-shell water coordination number to predict the oxidation rates for several model proteins and therapeutic candidates.
Using a molecular dynamics deposition simulation, this intermixing was found to be paramount in stabilizing the bcc Ti layer to larger layer thicknesses.
Because the Ligand1 molecule mediated the crystal packing in both the forms, the influence of crystal packing on the ligand binding was examined using a molecular dynamics (MD) simulation in aqueous conditions.
One possibility, which we call a fully-flexible receptor model, is to use a molecular dynamics simulation trajectory of the receptor to simulate its explicit flexibility.
In choosing a water model for use in a molecular simulation, the desired properties of interest must be planned because it will determine which water model would be optimal for the simulation.
