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The 10-step energy minimization uses a gradient cut-off of 10−7 kcal/(molÅ) and is repeated until the NMA shows that the ligand is in a local minimum conformation.
The 10 step energy minimization uses a gradient cut-off of 10−7 kcal/(molÅ) and is repeated until the normal mode analysis shows that the guest is in a local minimum conformation.
Minimization uses a Truncated Newton algorithm [ 76], an OPLS-AA force field and a surface generalized Born (SGB) implicit solvent [ 77].
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Equilibrium conformations were obtained by potential energy minimization using a modified Newton algorithm.
Elad [29] designed the measurement matrix based on mutual coherence minimization using a shrinkage operation.
However the additive structure of the energy can be used to conduct its minimization using a Gibbs sampler.
Although the p-algorithm makes use of two consecutive OFDM blocks like the Moose and Classen methods, it is based on cost function minimization using a search space and so it performs better than the Moose and Classen methods.
The complex was refined by energy minimization using a dielectric constant of 1.0 and 100 cycles of steepest-descent minimization followed by 100 cycles of conjugate-gradient minimization.
The water-containing HI-6sarinnonaged-mAChE complex was refined by energy minimization using a dielectric constant of 1.0 and 100 cycles of steepest-descent minimization followed by 100 cycles of conjugate-gradient minimization.
With water molecules stripped off, the average structure with the shortest distance was then energy minimized (performing 50 cycles of steepest-descent minimization and then 150 cycles of conjugate-gradient minimization using a dielectric constant of 80.0).
After energy minimization using a steepest descent algorithm and solvent annealing for 500 ps of MD with the peptide held fixed, each of these conformations served as the starting point for 1,000 independent MD trajectories in each AMBER potential listed above, which were simulated on ∼10,000 CPUs within the Folding@Home supercluster.
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