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A short 100 ps energy minimization was employed to relax possible steric conflicts.
A maximum of 5,000 steps of steepest descents [ 44] minimization was employed to remove bad van der Waals contacts.
Polak-Ribiere first derivative, conjugate gradient minimization was employed with maximum iterations of 1000 and convergence threshold of a gradient to <0.05 kJ/Å-mol.
Consequently, a molecular mechanics approach, using potential energy minimization, was employed to predict the conformation of aldehyde 6 in the minor groove of the DNA duplex.
For minimization, a maximum of 5,000 steps using steepest descents [ 36] minimization was employed to remove bad van der Waals contacts.
In the minimization section, the steepest descent [ 52] minimization was employed with a maximum of 5,000 steps to remove bad van der Waals contacts.
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In [12], the cyclic minimization is employed to find the signal model consisting of complex sinusoids.
The problem has been solved numerically by using the exterior SUMT in which the Powell unconstrained minimization technique improved by Sargent with the parabolic interpolation method of one-dimensional minimization, is employed.
Dual decomposition was employed for minimization.
Least squares minimization model with the Voigt profile was employed to fit the obtained spectra from semiconducting materials InP and In(As P [39]. Figure 1a is a typical SEM image acquired from an InP(111)B sample after In deposition at 375 °C.
A hybrid B3LYP density functional theory (DFT) was employed for energy, minimization of 3D structures for all synthetic compounds using 6-311 + G d,p) basis sets followed by molecular docking to explore their interactions with human intestinal C- and N-terminal domains of α-glucosidase.
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