Enzyme isoselective inhibitors: a tool for binding-trend analysis

A transition-state analogue inhibitor that covalently reversibly binds to an enzyme formally consists of two parts: the chemical site, CS and the recognition site, RS. We have experimentally and theoretically demonstrated that the trend of binding affinity in a series of isoselective inhibitors (with identical RS and different CS fragments) depends mainly on their CS fragments. Isoselective inhibitors have the same affinity trend toward different enzymes of the same family with a common catalytic mechanism. Thus, very good correlation between experimentally determined and theoretically calculated Ki values was demonstrated. A practical outcome is the application of the described method as a tool for an expert analysis in virtual screening of inhibitor libraries and in the design of new enzyme inhibitors.     

Loss optimization of transverse Bragg resonance waveguides

Coupled-mode theory was used to analyze guiding in a transverse Bragg resonance (TBR) waveguide structure composed of a GaAs substrate with air holes. This analysis predicts that propagation loss will be minimized for discrete widths of the waveguide core. Although the coupled-mode theory is normally applied to structures with small index perturbations, two-dimensional finite-difference time-domain simulations of the TBR waveguide show good quantitative agreement with the coupled-mode predictions, and these results corroborate the previously predicted existence of discrete core widths for low-loss propagation.     

Ozone impacts of natural gas development in the Haynesville Shale

The Haynesville Shale is a subsurface rock formation located beneath the Northeast Texas/Northwest Louisiana border near Shreveport. This formation is estimated to contain very large recoverable reserves of natural gas, and during the two years since the drilling of the first highly productive wells in 2008, has been the focus of intensive leasing and exploration activity. The development of natural gas resources within the Haynesville Shale is likely to be economically important but may also generate significant emissions of ozone precursors. Using well production data from state regulatory agencies and a review of the available literature, projections of future year Haynesville Shale natural gas production were derived for 2009-2020 for three scenarios corresponding to limited, moderate, and aggressive development. These production estimates were then used to develop an emission inventory for each of the three scenarios. Photochemical modeling of the year 2012 showed increases in 2012 8-h ozone design values of up to 5 ppb within Northeast Texas and Northwest Louisiana resulting from development in the Haynesville Shale. Ozone increases due to Haynesville Shale emissions can affect regions outside Northeast Texas and Northwest Louisiana due to ozone transport. This study evaluates only near-term ozone impacts, but the emission inventory projections indicate that Haynesville emissions may be expected to increase through 2020.     

The Quadric Reference Surface: Theory and Applications

The conceptual component of this work is about reference surfaces which are the analogous to reference frames often used for shape representation purposes. The theoretical component of this work involves the question of whether one can find a unique (and simple) mapping that aligns two arbitrary perspective views of an opaque textured quadric surface in 3D, given (i) few corresponding points in the two views, or (ii) the outline conic of the surface in one view (only) and few corresponding points in the two views. The practical component of this work is concerned with applying the theoretical results as tools for the task of achieving full correspondence between views of arbitrary objects.     

The MPE toolkit for supporting distributed applications

This paper presents a toolkit for supporting the execution of coarse-grain, parallel (distributed) applications under the MOSIX multicomputer operating system. These tools use standard UNIX System V process control and message-passing facilities, as well as the dynamic process migration mechanisms of MOSIX. The MPE tools can be used to modify sequential applications that were originally written for execution in a uniprocessor environment, to run efficiently in a distributed environment, consisting of several loosely coupled independent computers that communicate by messages. After presenting the MPE tools, the paper gives examples of several sequential algorithms that have been modified for execution in such a distributed multicomputer, as well as the resulting execution speed-ups that were obtained.