Sentence examples for models using molecular from inspiring English sources
For example, in cheminformatics RRegrs can be used to generate predictive models using molecular descriptors calculated with the rcdk package, using functions offered by the Chemistry Development Kit [34].
This review also presents the available computer models using molecular dynamics (MD), Monte Carlo (MC) and density functional theory (DFT), as a basis for a complete understanding of the behaviour and morphology of functionalized IONPs, for improving NPs surface design and expanding the potential applications in nanomedicine.
The initial step in the homology modeling process was careful preparation of a multiple sequence alignment of each Vsp target with the crystal structures, guided by inspection of the superimposed models using molecular graphics.
Surprisingly, none of the predictive models using molecular profiles significantly improved over models using clinical variables only.
The deformation of blunt nanocrystals under uniaxial compression is modelled using molecular dynamics simulations.
Insight obtained purely experimentally is, however, limited; computational modeling using molecular dynamics simulation can provide insight not otherwise available.
The process of ligand diffusion inside proteins is an example of a complex rare event that can be modeled using molecular dynamics simulations.
Based on a graphene-spring model, using molecular dynamics simulations, we investigate the friction behavior of a graphene flake sliding on a supported graphene substrate.
His research interests include modeling using molecular mechanics, semi-empirical and Hartree-Fock methods, and density functional theory, and material science including methods for deposition and characterization techniques of semiconductors and superconductors.
In this study, the 3D complex structure of tumor necrosis factor-alpha (TNFα) and its neutralizing monoclonal antibody Z12 was modeled using molecular docking method and optimized with molecular mechanism and dynamics method.
A nonlinear QSAR study is undertaken by a three-layered NN model, using molecular descriptors that are known to be responsible for the antitumor activity to optimize the input variables of the MLR model.
