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The temporal and spatial resolution of MD simulations allows for the study of a vast number of processes of interest.
The use of simulations allows for a systematic survey of a range of materials and microscope parameters to inform optimal experimental design.
The combination of crystallographic data with state-of-the-art computer-driven simulations allows for a mechanistic view on this highly important class of drug targets.
Dismissing the I1 I4 attractors in the simulations allows for a better exploration of the temporal pattern in which the attractors corresponding to each of the four floral organ primordial cells are attained.
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Both procedures, perturbation analysis and numerical simulations, allow for emphasizing the interplay between rate sensitivity and inertia on strain localization.
The MRI measurements of spatially distributed tracer concentration, combined with numerical simulations allow for the identification of the respective influences of advection and diffusion.
The results obtained from the simulations allowed for the determination of direct correlations among the thermal energy demand for space heating HDD and S/V values.
MDMS simulations allow for rapid testing of new replica exchange based methods, greatly reducing the amount of time needed for new method development.
Finally, the laboratory setup is presented along with the test campaigns: the results obtained are compared with the simulations, allowing for the validation of the theoretical model.
The simulations allow for the design of micro-scale mixing devices in terms of reactor size (length and width), particle size, solids volume fraction, and flow rate.
The models of both reactors are implemented as separate CFD simulations allowing for an exchange of solid mass through time-dependent inlet and outlet boundary conditions as well as mass, momentum, heat and species sinks.
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Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com