Evolutionary algorithms and de novo peptide design

One of the goals of computational chemistry is the automated de novo design of bioactive molecules. Despite significant progress in computational approaches to ligand design and efficient evaluation of binding energy, novel procedures for ligand design are required. Evolutionary computation provides a new approach to this design issue. This paper presents an automated methodology for computer-aided peptide design based on evolutionary algorithms. It provides an automatic tool for peptide de novo design, based on protein surface patches defined by user. Regarding the restrictive constrains of this problem a special emphasis has been made on the design of the evolutionary algorithms implemented.     

International Working Group on Assurance Cases (for Security)

Critical systems are aptly named - from electric power to water and gas to the telephone system and the Internet, they're all critical to some aspect of our daily lives. We're a networked society and as such, it's important to both know whether critical systems are trustworthy and be able to communicate, review, and debate the level of trust achieved in them. In the safety domain, explicit safety cases are increasingly required by law, regulations, and standards. In this article, we outline what a small, international group of experts, spanning various disciplines in safety, security, reliability, and critical infrastructure, been doing with the International Working Group on Assurance Cases (for Security), what we hope to achieve, and where we go next.     

Systematic characterization of Cl2 reactive ion etchingfor improved ohmics in AlGaN/GaN HEMTs

Pre-metal-deposition reactive ion etching (RIE) was performed on an Al_0.3Ga_0.7N/AlN/GaN heterostructure in order to improve the metal-to-semiconductor contact resistance. An optimum AlGaN thickness for minimizing contact resistance was determined. An initial decrease in contact resistance with etching time was explained in terms of removal of an oxide surface layer and/or by an increase in tunnelling current with the decrease of the AlGaN thickness. The presence of a dissimilar surface layer was confirmed by an initial nonuniform etch depth rate. An increase in contact resistance for deeper etches was experienced. The increase was related to depletion of the two-dimensional (2-D) electron gas (2-DEG) under the ohmics. Etch depths were measured by atomic force microscopy (AFM). The contact resistance decreased from about 0.45 Ωmm for unetched ohmics to a minimum of 0.27 Ωmm for 70 Å etched ohmics. The initial thickness of the AlGaN layer was 250 Å. The decrease in contact resistance, without excessive complications on device processing, supports RIE etching as a viable solution to improve ohmic contact resistance in AlGaN/GaN HEMTs     

New insights in polarity-dependent oxide breakdown for ultrathin gate oxide

In this work, a quantitative analysis is applied to resolve the newly reported polarity-dependent charge-to-breakdown (Q/sub BD/) data from thick oxides of 6.8 nm down to ultrathin oxides of 1.9 nm. Three independent sets of Q/sub BD/ data, i.e., n/sup +/poly/NFET stressed under inversion and accumulation, and p/sup +/ poly/PFET under accumulation are carefully investigated. The Q/sub BD/ degradation observed for p-type anodes, either poly-Si or Si-substrate, can be nicely understood with the framework of maximum energy released by injected electrons. Thus, this work provides a universal and quantitative account for a variety of experimental observations in the time-to-breakdown (T/sub BD/) and Q/sub BD/ polarity-dependence of oxide breakdown.     

Security issues for downloaded code in mobile phones

'Software defined radio' (SDR) is a technology that will appear in future generations of mobile phones, i.e. following the third-generation mobile phone technology that is currently being defined and developed. Early versions of 'pragmatic' SDR will allow the terminal to be reconfigured at any level of its protocol stack. Ultimately, the 'pure' SDR technology will allow a mobile phone or terminal to have its air interface software configured or reconfigured by other software (or software parameters) that have been downloaded to the terminal, e.g. over the air, or from a remote server via the Internet and one's personal computer (PC). A number of security issues arise with downloaded code that implements the air interface functions, and these may not be obvious simply from looking at the way PC software is updated on-line today. This paper starts with an outline of the code that allows a mobile phone to operate over a particular air interface. This sets the baseline for a discussion of the security issues surrounding the change of this code from one that is fixed and downloaded once only, to code that is reconfigurable during the life of a product.     

Deformation behavior of HCP Ti-Al alloy single crystals

Single crystals of Ti-Al alloys containing 1.4, 2.9, 5, and 6.6 pct Al (by weight) were oriented for 〈a〉 slip on either basal or prism planes or loaded parallel along the c-axis to enforce a nonbasal deformation mode. Most of the tests were conducted in compression and at temperatures between 77 and 1000 K. Trace analysis of prepolished surfaces enabled identification of the twin or slip systems primarily responsible for deformation. Increasing the deformation temperature, Al content, or both, acted to inhibit secondary twin and slip systems, thereby increasing the tendency toward strain accommodation by a single slip system having the highest resolved stress. In the crystals oriented for basal slip, transitions from twinning to multiple slip and, finally, to basal slip occurred with increasing temperature in the lower-Al-content alloys, whereas for Ti-6.6 pct Al, only basal slip was observed at all temperatures tested. A comparison of the critically resolved shear stress (CRSS) values for basal and prism slip as a function of Al content shows that prism slip is favored at room temperature in pure Ti, but the stress to activate these two systems becomes essentially equal in the Ti-6.6 pct Al crystals over a wide range of temperatures. Compression tests on crystals oriented so that the load was applied parallel to the c-axis showed extensive twinning in lower Al concentrations and 〈c+a〉 slip at higher Al concentrations, with a mixture of 〈c+a〉 slip and twinning at intermediate compositions. A few tests also were conducted in tension, with the load applied parallel to the c-axis. In these cases, twinning was observed, and the resolved shear for plastic deformation by twinning was much lower that that for 〈c+a〉 slip observed in compression loading. This article is based on a presentation made in the symposium entitled “Defect Properties and Mechanical Behavior of HCP Metals and Alloys” at the TMS Annual Meeting, February 11–15, 2001, in New Orleans, Louisiana, under the auspices of the following ASM committees: Materials Science and Critical Technology Sector, Structural Materials Division, Electronic, Magnetic & Photonic Materials Division, Chemistry & Physics of Materials Committee, Joint Nuclear Materials Committee, and Titanium Committee.     

High-Frequency Variations in the Rotation of the Earth

We report here observational results demonstrating that a three-station network of properly distributed VLBI observatories can routinely determine UT1 with a formal standard error of ±0.05 ms of time, in an observing period of 24 h. We also report the results of a three-month series of daily observing sessions of only 1-h duration with a single interferometer, which produced estimates of UT1 with standard errors of ±0.1 ms. The UT1 values obtained from the 1-h observing sessions track smoothly between the points of the 24-h time series, and the combined time series shows that it is not unusual for UT1 to vary by 1-2 ms in periods of several days. Preliminary results of reprocessing the 24-h observing sessions in 2-h segments suggest that variations of 0.4 ms may occur on time scales of only 6-8 h.     

Measurement of the delayed-neutron yields in the fission of233U,236U,237Np,240Pu,and241Pu by neutrons from the spectrum of a fast reactor

Translated from Atomnaya Énergiya, Vol. 66, No. 2, pp. 100–103, February, 1989.     

Multifunctional alkylphenol additive

Translated from Khimiya i Tekhnologiya Topliv i Masel, No. 2, pp. 14–15, February, 1989.