Computer Simulation of Irreversible Expansions via Molecular Dynamics, Smooth Particle Applied Mechanics, Eulerian, and Lagrangian Continuum Mechanics

We simulate the far-from-equilibrium irreversible expansion of a compressed ideal gas in two space dimensions. For this problem the particle trajectories from conventional smooth particle applied mechanics are isomorphic to those from a corresponding molecular dynamics simulation. The smooth-particle weight function used to describe the expanding gas is identical to the pair potential governing the molecular dynamics simulation. These many-body particle simulations are compared with those using a modified smooth-particle algorithm invented by Monaghan, as well as with those based on conventional grid-based Eulerian and Lagrangian methods.     

The Nosé–Hoover Thermostated Lorentz Gas

We apply the Nosé–Hoover thermostat and three variations of it, which control different combinations of velocity moments, to the periodic Lorentz gas. Switching on an external electric field leads to nonequilibrium steady states for the four models. By performing computer simulations we study the probability density, the conductivity and the attractor in nonequilibrium. The results are compared to the Gaussian thermostated Lorentz gas and to the Lorentz gas as thermostated by deterministic scattering. We find that slight modifications of the Nosé–Hoover thermostat lead to different dynamical properties of our models. However, in all cases the attractor appears to be multifractal.     

Dimension Functions of Rationally Dilated GMRAs and Wavelets

In this paper we study properties of generalized multiresolution analyses (GMRAs) and wavelets associated with rational dilations. We characterize the class of GMRAs associated with rationally dilated wavelets extending the result of Baggett, Medina, and Merrill. As a consequence, we introduce and derive the properties of the dimension function of rationally dilated wavelets. In particular, we show that any mildly regular wavelet must necessarily come from an MRA (possibly of higher multiplicity) extending Auscher’s result from the setting of integer dilations to that of rational dilations. We also characterize all 3 interval wavelet sets for all positive dilation factors. Finally, we give an example of a rationally dilated wavelet dimension function for which the conventional algorithm for constructing integer dilated wavelet sets fails.     

Pervaporation by a continuous membrane column

The possibility and applicability of the continuous membrane column concept to the membrane separation process of pervaporation has been demonstrated. It shows that a mixture of two or more liquids can be separated to a high degree without cascading several stages of individual pervaporation units. The degree of enrichment is unlimited in a continuous membrane column while a maximum limit exists in a conventional pervaporator. This new concept of membrane operation has been shown previously to give enhanced separations in gaseous systems without the expense and complexity of a multi-staged cascade.

The permeabilities of silicone rubber to ethanol—water and isopropanol—water mixtures were determined at 25 and 40°C as a function of concentration. Separation experiments were carried out in small membrane columns. Included were instances in which feed mixtures just below the azeotrope (because of the small size of the experimental column) were enriched beyond the normal azeotropic composition (0.89 mole fraction ethanol) on a continuous basis. Feed compositions at other levels were also investigated; for example, a feed at 0.50 mole fraction ethanol was continuously separated into two streams at 0.69 and 0.12 mole fraction ethanol Finally, a mathematical analysis has been developed which adequately describes capillary membrane pervaporation within a continuous membrane column configuration.     

Heat transfer between two degrees of freedom

A particularly simple chaotic nonequilibrium open system with two Cartesian degrees of freedom, characterized by two distinct temperatures T(x) and T(y), is introduced. The two temperatures are maintained by Nose-Hoover canonical-ensemble thermostats. Both the equilibrium (no net heat transfer) and nonequilibrium (dissipative) Lyapunov spectra are characterized for this simple system.     

Human liver glycogen phosphorylase inhibitors bind at a new allosteric site

Background: Glycogen phosphorylases catalyze the breakdown of glycogen to glucose-1-phosphate for glycolysis. Maintaining control of blood glucose levels is critical in minimizing the debilitating effects of diabetes, making liver glycogen phosphorylase a potential therapeutic target.Results: The binding site in human liver glycogen phosphorylase (HLGP) for a class of promising antidiabetic agents was identified crystallographically. The site is novel and functions allosterically by stabilizing the inactive conformation of HLGP. The initial view of the complex revealed key structural information and inspired the design of a new class of inhibitors which bind with nanomolar affinity and whose crystal structure is also described. Conclusions: We have identified the binding site of a new class of allosteric HLGP inhibitors. The crystal structure revealed the details of inhibitor binding, led to the design of a new class of compounds, and should accelerate efforts to develop therapeutically relevant molecules for the treatment of diabetes.     

Structure-activity analysis of the purine binding site of human liver glycogen phosphorylase

Human liver glycogen phosphorylase (HLGP) catalyzes the breakdown of glycogen to maintain serum glucose levels and is a therapeutic target for diabetes. HLGP is regulated by multiple interacting allosteric sites, each of which is a potential drug binding site. We used surface plasmon resonance (SPR) to screen for compounds that bind to the purine allosteric inhibitor site. We determined the affinities of a series of compounds and solved the crystal structures of three representative ligands with K(D) values from 17-550 microM. The crystal structures reveal that the affinities are partly determined by ligand-specific water-mediated hydrogen bonds and side chain movements. These effects could not be predicted; both crystallographic and SPR studies were required to understand the important features of binding and together provide a basis for the design of new allosteric inhibitors targeting this site.     

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A modified assay for cholinesterase

A radioisotopic assay for cholinesterase activity is described, which was developed by combining parts of existing systems. Easily used microliter volumes are employed. Labeled acetylcholine and acetate are separated by liquid cation-exchange chromatography. The method is sensitive, rapid, and easy to perform.