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To compare the conformational sampling of cMD and aMD simulations, we conducted a PCA by projecting the simulated trajectories of each receptor system onto the plane defined by the two lowest PCs obtained from mapping all of the simulated trajectories of β2AR (See Methods).
Here we assessed the false discovery rate by simulations: we conducted our analysis on several data sets simulated under the null hypothesis of independence.
There were no indications amongst the many simulations we conducted that the general patterns we report next were unique to the particular parameter values used.
This section reports the numerical calculations and simulations we conducted using Geochemist's Workbench 9.0 to investigate the chemical reactions in the analcite calcite acid (CO2 acid or other acids) H2O system, and proposes a genetic mechanism of the selective dissolution reaction.
To contextualize the results of our simulations, we conducted a review the plant demographic literature to determine the sample sizes used to parameterize matrix models.
Subsequent to baseline simulations, we conducted experimental simulations to mimic fisheries harvest with two size-limits (targeting large or small fish), an array of fishing mortality rates, and assuming a deterministic or stochastic environment.
The results of all the all-atom MD simulations we conducted on ligand-free crystallographic states of δ-OR, μ-OR, and κ-OR in the presence of physiological concentrations of sodium, as well as ligand-free or antagonist-bound, inactive δ-OR with sodium ion at the crystallographic site, and on an agonist-bound, activated model of δ-OR, are presented below in the various subsections.
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Following the simulation, we conducted experiments to validate the follower performance in a hardware prototype.
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