Sentence examples for energy restraints from inspiring English sources

All simulations were performed by the simulated annealing with nuclear magnetic resonance-derived energy restraints (SANDER) module of the Assisted Model Building with Energy Refinement (AMBER) 9.0 program.

Here, we combine site-directed spin labeling, electron paramagnetic resonance spectroscopy, and molecular dynamics simulations with novel energy restraints based on experimental electron paramagnetic resonance data to investigate the native transmembrane (TM) and periplasmic molecular architecture of closed MscS in a lipid bilayer.

Assessment of regional and global LV function in acute MI and LV remodeling requires parameters that are feasible even in overweight individuals at the bedside, are sensitive to energy restraints, and, ideally, have prognostic value and the ability to monitor therapeutic interventions.

Although increased chamber stiffness usually is thought to result from structural myocardial alterations such as hypertrophy, fibrosis, and modifications of the extracellular matrix, it is often due to myocardial relaxation abnormalities secondary to energy restraints from acute hypoxemia, ischemia, or metabolic stress [ 29].

This method simulates the insertion of any molecule into a bilayer by adding energy restraint functions to the usual energy description of molecules.

During the minimization and cell density equilibration steps, a harmonic potential energy restraint (harmonic constant of 50 kcal mol 1) on all the atoms of the complex was applied, while the water molecules were allowed to move freely.

Zinke's commitment to renewable energy and restraints on wholesale extraction of fossil fuels on federal lands and waters should be established before he gets the green light.

It is the tension between the actual and the metaphorical that gives her sentences their enormous energy and restraint, though in her middle work, the balance does not always hold.

For rMD calculations, the restraint energy function included terms describing distance restraints as square-well potentials.

Here, we introduce and evaluate an approach relying on the equilibrium sampling of energy landscapes describing restraints to experimental input data.

Finally, the emergent structures were subjected to 250 iterations of potential energy minimization without restraints and superimposed to obtain the average structure.