Sentence examples for simulations and functional from inspiring English sources

It is currently not clear to which p53 cysteines MQ binds, although docking simulations and functional studies in cells have indicated that C124 is one possible target.

Molecular dynamics simulations and functional analysis of suitable mutants will be required to differentiate between the two proton paths, which both appear equally likely on the basis of the x-ray structures.

Simulations and functionals boxplots have been produced using R 3.2.0, with the package FDA.

Further quantum simulation and functional validation support that the distinct binding energies with various anions to YnaIMet158 facilitate Na+/K+ pass through, which was defined as binding-block mechanism.

We characterized the structures, dynamics, stability, dimerization state, and activity using NMR, molecular dynamics simulations, fluorescence, and functional assays.

performed the mathematical simulations and density functional theory calculations, respectively.

Molecular dynamics (MD) simulations and density functional theory (DFT) calculations were performed to elucidate the possible degradation mechanisms.

The first comparative theoretical study of three parent calix[4]arene analogues (calix[4]arene, thiacalix[4]arene, and homooxacalix[4]arene) has been performed using molecular dynamic simulations and density functional theory (MPWB1K/6-311G∗∗//B3LYP/6-311G∗∗) methods.

Using a combination of aberration-corrected electron microscopy, molecular dynamics simulations and density functional theory calculations, we attribute the observed phenomenon to basal slip on the shuffle set along ⟨1¯100⟩.

We present results on the microstructure of Cu Zr metallic glasses (MGs) at equilibrium and under tensile deformation by means of large scale molecular dynamics (MD) simulations and density functional theory (DFT) calculations.

In this paper, the adsorption desorption behaviors of leucine-rich amelogenin protein (LRAP) on a series of SiHA (100) surfaces were investigated using the molecular dynamics (MD), steered molecular dynamics (SMD) simulations and density functional theory (DFT) calculations.