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These modeling studies also predict that KBU2046 binds without any high-energy steric interactions, and with a favorable energy score (Fig. 5b d and Supplementary Fig. 16).
Several modeling studies also show the relevance of inhibitory interneurons in the generation of many types of oscillations in the brain (see for instance [55]).
Molecular modeling studies also favored the pentamer, and suggested SH adopts a circular structure with a central pore [7].
The modeling studies also addressed the mechanisms of bistability and the positive feedback loops in extrinsic apoptosis.
Molecular modeling studies also revealed that upon the binding of biscoumarins, the geometry and coordination number of the Ni ions not change significantly.
Kinetic and molecular modeling studies also indicated compounds were mixed-type inhibitors, binding simultaneously to active, peripheral and mid-gorge sites of AChE.
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The results from this modeling study also call attention to the role of low-lying atoll islands' geomorphology on susceptibility to sea-level rise and wave-induced impacts.
The modeling study also reflected the important role of atomic distribution in the molecules, size, and steric structure of the molecules when they interact with the target, VMAT2.
The modeling study also demonstrates a sensitivity of the Southwest precipitation-related teleconnection to both the phase and intensity of ENSO, which helps understand the observed decadal changes in the strength of the link between Southwest precipitation and ENSO.
This modeling study also demonstrates large differences (in terms of the magnitude and spatial distribution) between nitrate uptake, new production and export production, reflecting decoupling of upward nutrient supply, biological uptake and downward export.
To ensure generalizability of the results of our modeling studies we also conducted sensitivity analyses on the model parameters, the results of which are shown in SOM, section 1.5.
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