Sentence examples for molecular simulations presented from inspiring English sources

The molecular simulations presented here are the first in the literature to obtain the correct interfacial orientation of asphaltenes.

Figures S1 and S2 present videos showing the 26 sequential nonredundant conformational changes of Pgp that were observed in the targeted molecular dynamics simulations presented here.

Further support for this model is derived from the effect of the palm loop deletion in blocking dimerization and the molecular dynamics simulations presented above.

The results of molecular simulations of wetting transitions are presented.

The InfiniCharges computer program, for generating reliable partial charges for molecular simulations in periodic systems, is here presented.

A method for controlling the thermal boundary conditions of non-equilibrium molecular dynamics simulations is presented.

A generalization of the previously proposed non-iterative matrix method (NIMM) for constraint molecular dynamics simulations is presented.

Here, a rheological approach in combination with molecular dynamics simulations are presented, for determining and predicting long-term phase behavior of highly concentrated protein solutions.

A Voronoi/Delaunay technique which allows for the construction of three-dimensional grain boundary networks with special boundaries for use in molecular dynamics simulations is presented.

A hybrid decomposition method for molecular dynamics simulations was presented, using simultaneously spatial decomposition and force decomposition to fit the architecture of a cluster of symmetric multi-processor (SMP) nodes.

A separate review article on coarse-grained molecular dynamics simulations is presented back-to-back so as to address the non-equilibrium structural transitions that are beyond the reach of herein introduced EN models, given their basic hypotheses.