Sentence examples for molecular dynamics modeling from inspiring English sources

Figure 3 Results of the molecular dynamics modeling of the nanocapsule methane adsorption.

Herein, we report the effects of various defects on the mechanical properties of KSiNWs by a molecular dynamics modeling study.

In the present work, we elucidate the underlying mechanism of cerium under ultra-precision diamond cutting by means of molecular dynamics modeling and simulations.

In future work, molecular dynamics modeling or quantum electrodynamical models should be considered to better describe the property and behavior of the object at small scale.

We chose to study the binuclear heptapodate coordinated Fe(III)-complexes and characterize them using Mössbauer spectroscopy (MS), quantum mechanics and molecular dynamics modeling and catalysis.

The collisions of a carbon atom with a single-wall carbon nanotube are investigated by means of the molecular dynamics modeling.

A molecular dynamics modelling approach was employed to simulate the interactions between minerals and bitumen with and without the presence of water.

Molecular dynamics modelling indicates that in CmO5 Li+ and BF4− ions are separated by Li+ encapsulation in tetraethoxy segments but in ionophobic CmO1 units the salt is mostly present as neutral aggregates decoupled from the polymer.

X-ray diffraction, thermal analysis and molecular dynamics modelling suggest a structure that would allow Li+ to be mobile in the polyether helices of I whilst anions are mobile in the unimpeded spaces between them.

Our group sought to understand these findings through molecular dynamics modelling, first in vacuo, then in DPPC membrane bilayers [ 44].

Available crystallographic data for TYK2 indicates a cis arrangement (although the interdomain linker is not resolved in the structure) [ 71], as does recent molecular dynamics modelling of JAK2 supported by limited charge reversal mutagenesis [ 72].