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https://www.readbyqxmd.com/read/16729820/the-structures-of-ozone-and-hox-radicals-in-aqueous-solution-from-combined-quantum-classical-molecular-dynamics-simulations
#1
Stéphanie Chalmet, Manuel F Ruiz-López
Ozone in aqueous solution decomposes through a complex mechanism that involves initial reaction with a hydroxide ion followed by formation of a variety of oxidizing species such as HO, HO(2), and HO(3) radicals. Though a number of hydrogen-bonded complexes have been described in the gas phase, both theoretically and experimentally, the structures of ozone and HO(x) in liquid water remain uncertain. In this work, combined quantum/classical computer simulations of aqueous solutions of these species have been reported...
May 21, 2006: Journal of Chemical Physics
https://www.readbyqxmd.com/read/10398369/theoretical-study-of-the-conformation-of-the-h-protein-lipoamide-arm-as-a-function-of-its-terminal-group
#2
COMPARATIVE STUDY
O Roche, K Hinsen, M J Field
The glycine decarboxylase complex consists of four different proteins (the L-, P-, H-, and T-proteins). The H-protein plays a central role in communication among the other enzymes, as its lipoamide arm interacts successively with each of the components of the complex. The crystal structures of two states of the H-protein have been resolved: the oxidized form, Hox at 2 A and the methylamine-loaded form, Hmet at 2.2 A. However, the position of the arm for the reduced form, Hred, is still unknown. We have performed numerical free-energy calculations in order to better understand the differences in the structures and to elucidate the conformation of the arm in Hred...
August 1, 1999: Proteins
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