Binding of phosphinate and phosphonate inhibitors to aspartic proteases: A first-principles study

Article Abstract:

Various calculations and simulations are used to study the phosphinate and phosphanate derivatives, which act as potent inhibitors of aspartic proteases (APs). The analysis proves the diprotonated, negatively charged form to be the most stable active site configuration, as both the protons are located at the catalytic Asp in the viral complex.

Aspartic proteinases, Atomic properties

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Equilibrium properties of dense hydrogen isotope gases based on the theory of simple fluids

Article Abstract:

A new method is presented for the prediction of the equilibrium properties of dense gases containing hydrogen isotopes. This approach finds applications in the nonlocal density functional theory of inhomogeneous quantum fluids and is of particular relevance to hydrogen storage and to the separation of quantum isotopes by novel nanomaterials.

Hydrogen, Thermodynamics, Properties

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Phosphine dissociation and diffusion on Si(001) observed at the atomic scale

Article Abstract:

A combined atomic-resolution scanning tunneling microscopy (STM) and density functional theory study of the adsorption, dissociation and surface diffusion of phosphine (PH(sub 3)) on Si(001) is described. It is shown that PH(sub 3) dissociates upon adsorption to Si(001) at room temperature to produce both PH2+H and PH+2H.

Scanning tunneling microscopy

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