Prediction of Functional Sites in SCOP Domains using Dynamics Perturbation Analysis

Dynamics perturbation analysis (DPA) finds regions in a protein structure where proteins are "ticklish", i.e., where interactions cause a large change in protein dynamics. Previously, such regions were shown to predict the location of native binding sites in a docking test set, but the more general applicability of DPA to the prediction of functional sites in proteins was not shown. Here we describe the results of applying an accelerated algorithm, called Fast DPA, to predict functional sites in over 50,000 SCOP domains

All-electrical control of single ion spins in a semiconductor

We propose a method for all-electrical initialization, control and readout of the spin of single ions substituted into a semiconductor. Mn ions in GaAs form a natural example. In the ion's ground state the Mn core spin magnetic moment locks antiparallel to the spin and orbital magnetic moment of a bound valence hole from the GaAs host. Direct electrical manipulation of the ion spin is possible because electric fields manipulate the orbital wave function of the hole, and through the spin-orbit coupling the spin is reoriented as well. Coupling two or more ion spins can be achieved using electrical gates to control the size of the valence hole wave function near the semiconductor surface. This proposal for coherent manipulation of individual ionic spins and controlled coupling of ionic spins via electrical gates alone may find applications in extremely high density information storage and in scalable coherent or quantum information processing.Comment: 5 pages, 3 figure

Magnetic circular dichroism from the impurity band in III-V diluted magnetic semiconductors

The magnetic circular dichroism of III-V diluted magnetic semiconductors, calculated within a theoretical framework suitable for highly disordered materials, is shown to be dominated by optical transitions between the bulk bands and an impurity band formed from magnetic dopant states. The theoretical framework incorporates real-space Green's functions to properly incorporate spatial correlations in the disordered conduction band and valence band electronic structure, and includes extended and localized electronic states on an equal basis. Our findings reconcile unusual trends in the experimental magnetic circular dichroism in III-V DMSs with the antiferromagnetic p-d exchange interaction between a magnetic dopant spin and its host.Comment: 5 pages, 4 figure

Aqueous-Based Extrusion Fabrication of Ceramics on Demand

Aqueous-Based Extrusion Fabrication is an additive manufacturing technique that extrudes ceramic slurries of high solids loading layer by layer for part fabrication. The material reservoir in a previously developed system has been modified to allow for starting and stopping of the extrusion process on demand. Design pros and cons are examined and a comparison between two material reservoir designs is made. Tests are conducted to determine the optimal deposition parameters for starting and stopping the extrudate on demand. The collected test data is used for the development of a deposition strategy that improves material deposition consistency, including reduced material buildup at sharp corners. Example parts are fabricated using the deposition strategy and hardware design.Mechanical Engineerin

Spin-orientation-dependent spatial structure of a magnetic acceptor state in a zincblende semiconductor

The spin orientation of a magnetic dopant in a zincblende semiconductor strongly influences the spatial structure of an acceptor state bound to the dopant. The acceptor state has a roughly oblate shape with the short axis aligned with the dopant's core spin. For a Mn dopant in GaAs the local density of states at a site 8 angstrom away from the dopant can change by as much by 90% when the Mn spin orientation changes. These changes in the local density of states could be probed by scanning tunneling microscopy to infer the magnetic dopant's spin orientation.Comment: 5 pages, 4 figure

Labile trace elements in lunar meteorite Yamato-86032

Contents of siderophile Au, Co and Sb, mobile Ag, Bi, Cd, In, Se, Te, Tl and Zn and lithophile Cs, Ga, Rb and U were determined by RNAA in samples of the lunar meteorite (anorthositic breccia) Yamato (Y)-86032. Contents of the 4 lithophiles in matrix (, 75AM) and anorthositic clast (, 101AC) are similar to those in samples of the other 3 lunar meteorites. This is consistent with all these anorthositic breccias being from the lunar highlands. Contents of the other 11 elements indicate a micrometeorite component of 2.5±1.1% (Cl-equivalent) in the parent regolith of Y-86032,75AM. This value is unusual for lunar samples and is virtually identical to the value for the paired samples Y-82192/3 found in the same bare ice region, suggesting that these 3 specimens derive from the same lunar region in the same impact. No micrometeorite component is detectable in Y-86032,101AC. Slight compositional differences between Y-82192/3 and Y-86032 indicate that they did not travel Earthward as a single rock. Allan Hills-81005 and Y-791197 each exhibit characteristic siderophile/mobile element patterns indicating deviation from different parent regions in separate events. Hence, the 5 lunar meteorites studied thus far derive from 3 distinct impacts

Freeform Extrusion of High Solids Loading Ceramic Slurries, Part II: Extrusion Process Control

Part I of this paper provided a detailed description of a novel fabrication machine for high solids loading ceramic slurry extrusion and presented an empirical model of the ceramic extrusion process, with ram velocity as the input and extrusion force as the output. A constant force is desirable in freeform extrusion processes as it correlates with a constant material deposition rate and, thus, good part quality. The experimental results in Part I demonstrated that a constant ram velocity will produce a transient extrusion force. In some instances the extrusion force increased until ram motor skipping occurred. Further, process disturbances, such as air bubble release and nozzle clogging that cause sudden changes in extrusion force, were often present. In this paper a feedback controller for the ceramic extrusion process is designed and experimentally implemented. The controller intelligently adjusts the ram motor velocity to maintain a constant extrusion force. Since there is tremendous variability in the extrusion process characteristics, an on-off controller is utilized in this paper. Comparisons are made between parts fabricated with and without the feedback control. It is demonstrated that the use of the feedback control reduces the effect of process disturbances (i.e., air bubble release and nozzle clogging) and dramatically improves part quality.Mechanical Engineerin