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The cohesive behavior determined from molecular models is parameterized in equations that can be integrated with an atomistically informed multiscale modeling framework.
Although the predictive power of detailed molecular models is much better than that of lumped empirical models, but their application to heavy feedstocks is very rare due to the complexity of the mixture.
The overall strength of molecular models is their explicit description of the fundamental processes involved in vernalization and Pp responses and their direct linkage of these processes to genetic variation.
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The molecular models were produced with PyMOL (The PyMOL Molecular Graphics System, Version 1.8.5.0, Schrodinger, LLC).
Main active sites and their molecular models were built.
Based on MVVM architectural pattern, the molecular models are two-way bound as ViewModel between the controllers and view.
Molecular models were proposed based on STM images and reproduced with density-functional theory calculations.
However, despite the immense number of investigations carried out on these compounds, no detailed molecular models were proposed for them.
Though the structure for potassium decanoate A has been investigated by Lomer [75], no three-dimensional molecular models were proposed to explain its' molecular and lattice packing.
In this approach molecular models are employed as refinement for calculating data required by the continuum solver.
However, no molecular models were presented for these compounds, hence, very little is known about their three-dimensional lattice structures, intermolecular interactions and exact metal carboxylate bonding.
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