A convergent approach to gamma-carbonyl vinyl boronates

Gamma-carbonyl vinyl boronates can be prepared by a visible light induced radical chain addition of an S-acyl dithiocarbonate (xanthate) to the pinacol ester of vinyl boronic acid, followed by treatment with base.     

Optimizing State Patrol Manpower Allocation

One of the most difficult tasks of state highway patrol administrators is allocation of manpower; i.e. determining the most effective level of operational manpower for patrol tasks. Typically, administrators resolve the allocation problem by relying on prior statistical data and by employing subjective analysis. In general, only limited systematic analyses have been applied to the problem. This paper presents an integer goal programming model for allocating highway patrolmen to road segments within a patrol region. The model is demonstrated via a case example of the Nebraska State Patrol. The results of the model are valuable to the patrol administrator for considering departmental goals and priority structure, in addition to available historical data, in the assignment of state patrol manpower.     

Approaches to identify, clone, and express symbiont bioactive metabolite genes

This review discusses approaches to identify, clone, and express bioactive metabolite genes from symbionts of marine invertebrates. Criteria for proving symbiotic origin of bioactive metabolites are presented, followed by a comprehensive, practically-oriented overview of techniques to be applied. The Bugula neritina/Endobugula sertula association is used as a primary example, but other symbioses are discussed. Thirty-six compounds are presented and 111 references are cited.     

Structural determination of spin label immobilization and orientation: a Monte Carlo minimization approach

Electron paramagnetic resonance (EPR) is often used in the study of the orientation and dynamics of proteins. However, there are two major obstacles in the interpretation of EPR signals: (a) most spin labels are not fully immobilized by the protein, hence it is difficult to distinguish the mobility of the label with respect to the protein from the reorientation of the protein itself; (b) even in cases where the label is fully immobilized its orientation with respect to the protein is not known, which prevents interpretation of probe reorientation in terms of protein reorientation. We have developed a computational strategy for determining whether or not a spin label is immobilized and, if immobilized, predicting its conformation within the protein. The method uses a Monte Carlo minimization algorithm to search the conformational space of labels within known atomic level structures of proteins. To validate the method a series of spin labels of varying size and geometry were docked to sites on the myosin head catalytic and regulatory domains. The predicted immobilization and conformation compared well with the experimentally determined mobility and orientation of the label. Thus, probes can now be targeted to report on various modes of molecular dynamics: immobilized probes to report on protein backbone and domain dynamics or floppy probes to report on the extent of steric restriction experienced by the side chain.     

Application of Effective Flux Boundary Conditions to Two-Phase Upscaling in Porous Media

A new algorithm is introduced for upscaling relative permeabilities, and tested in simulations of two-dimensional reservoir displacement processes. The algorithm is similar to existing algorithms for computing upscaled relative permeabilities from subgrid simulations, but uses new boundary conditions for the pressure field. The new 'effective flux boundary conditions' were introduced in a previous paper and provide a more accurate estimate of flux through high permeability channels. The algorithm was tested in conjunction with uniform grid coarsening and upscaled absolute permeabilities for a broad range of coarsenings. The permeability fields were highly heteroge-neous and layered, and were obtained from synthetic data and from conditioned realizations of actual oil reservoirs. The algorithm was tested for a wide variety of grid aspect ratios, and for both viscous-and gravity-dominated flow. Typical fine grids were of the order of 100×100 cells; the coarsest scaled-up grids were on the order of 5×5 cells. The quality of scale up was evaluated by comparing oil cut curves for the fine and coarse grid simulations. We consistently obtained excellent agreement, even at the coarsest levels of scale up.     

Stiffness of contacts between rough surfaces

The effect of self-affine roughness on solid contact is examined with molecular dynamics and continuum calculations. The contact area and normal stiffness rise linearly with the applied load, and the load rises exponentially with decreasing separation between surfaces. Results for a wide range of roughness, system size, and Poisson ratio can be collapsed using Persson's contact theory for continuous elastic media. The compliance due to atomic-scale motion at the interface between solids has little effect on the area and normal stiffness, but can reduce the total transverse stiffness by orders of magnitude. The scaling of this effect with system size is discussed.