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A stepwise restraint releasing strategy was used.
The stepwise restraint releasing strategy was used again to equilibrate the systems under NPT conditions at 1 atm and 293 K: a weak restraining force (5.0 kcal mol−1 Å−2) was applied to the whole protein over 50.0 ps, followed by a further 50.0 ps with the same restraining force applied only on all backbone atoms, and then finally 25.0 ps without any restraints.
Similar(58)
Several rounds of calculations were performed at this stage to allow stepwise incorporation of restraints to metal-ion complexes.
The complexes were heated stepwise from 0 to 300K over 30 ps using restraints on all backbone atoms with a force constant of 10 kcal/(mol·Å).
Because the restraint on activity produced by ChE may have caused the stepwise behavioral responses of the rare minnow [ 40], further investigations should focus on the relationship between the inhibition of ChE and the behavioral responses through the use of in vivo testing to examine the intrinsic response mechanism characterizing the stepwise model.
In the process of BauA structure modeling, default restraint settings were applied, and a rigorous relaxation protocol involved 2000 simulated annealing relaxation cycles (4.4 ps stepwise warming from 0 1000 K, followed by 19.2 ps stepwise cooling back down to 300 K, all done through Charmm force field and charges).
"Prior restraint.
"Intense restraint".
Restraint is needed.
"Have some restraint, man".
But they require restraint.
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