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The ab initio and IMC structural models were validated using structure factors and extended X-ray absorption fine structures obtained from synchrotron X-ray experiments.
Structures obtained from MD simulations were devoid of hydrogen atoms to resemble the crystal structure.
TcB TcC structures obtained from the cryo-EM structures of ABC WT) and ABC D651A) are shown in c.
A direct comparison of the spin structures obtained from our MC simulations with the experiment12 is possible by the simulation of SP-STM images31.
A comparison of the optimum HIDiC structures obtained from different objective functions is discussed.
Highly populated structures obtained from molecular dynamics (MD) simulations were selected by clustering analysis.
Temperature dependent configurational entropy is determined from the atomic structures obtained from MC/MD simulations.
Thus the minimum energy structures obtained from simulations with random numbers are not optimal configuration of the system.
BSEA views structures obtained from different datasets generated by the bagging technique as nodes in a graph, and adopts graph theory to find the most representative structure.
Reserpine was identified via virtual screening on structures obtained from molecular dynamics as a small molecule that selectively binds a protein "death" conformation.
This research is the first to construct fiscal policy in an applied optimal control model based on the short and long cyclical lag structures obtained from wavelet analysis.
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Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com