Words similar to minimizations

Example sentences for: minimizations

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Efforts to solve the crystal structure of one of the metallo-β-lactamases with a bound substrate molecule have failed, most likely due to the high activity of the enzymes towards all β-lactam containing antibiotics [ 37 54 ] . Therefore, computational studies have been used extensively to study substrate binding, the role of the Zn(II) ions in catalysis, the protonation state of the active site, and inhibitor binding [ 37 42 55 56 57 58 59 ] . All of the substrate binding models have made assumptions before the substrate was docked into the active site [ 37 42 ] , and some of these assumptions have been shown to be invalid for certain substrates [ 43 ] . With L1, two key assumptions were made: (1) the bridging hydroxide functions as the nucleophile during catalysis and (2) Zn 1 coordinates the β-lactam carbonyl [ 37 ] . With these assumptions and after energy minimizations, Ser224 was predicted to hydrogen bond to the substrate carboxylate [ 37 ] , reminiscent of the role predicted for Lys224 in CcrA [ 42 ] . Ullah et al.