Computational observation of enhanced solvation of the hydroxyl radical with increased NaCl concentration

Article Abstract:

The effect of NaCl salt concentration on the aqueous solvation and surface concentration of hydroxyl radicals is determined by using classical molecular dynamics simulations. The results have showed that increased NaCl salt concentration enhanced hydroxyl radical solvation, which increased its accommodation on water droplets, and the origin for the effect was found to be very favorable hydroxyl radical-chloride ion interactions, being stronger than those for water-chloride.

Chemical properties, Sodium chloride, Sodium hydroxide

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Experimental and theoretical charge density studies of tetrafluorophthalonitrile and tetrafluoroisophthalonitrile

Article Abstract:

The experimental electron density distributions (EDD) in tetrafluorophthalonitrile and tetrafluoroisophthalonitrile are determined from a multipole refinement with use of accurate X-ray diffraction data collected at 100 K. As hydrogen atoms pose a serious challenge to a successful X-ray based EDD determination due to their diminishing diffraction power, the absence of any such atoms in the studied complexes is an important advantage.

Analysis, X-rays, X-ray diffraction, Charge transfer

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Comment on "computational studies of enzyme-catalyzed reactions: Where are we in predicting mechanisms and in undertaking the nature of enzyme catalysis"

Article Abstract:

The translational and rotational motions of a solute molecule in the solution are commented. The empirical result provides an explanation as to why some computational approaches, which ignored the translational and rotational terms, could still reproduce experimentally determined standard binding affinity.

Methods, Catalysis, Binding proteins

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