OVID and SUPER: Two overlap programs for drug design

Summary Two programs, OVID and SUPER, for exploring the similarity of molecules with respect to their action at a receptor are described. OVID accepts two molecules as input and optimizes the three-dimensional overlap of specified atoms in one molecule with specified atoms in the second molecule. The result is expressed as a percent of the theoretical maximum. OVID gives a quantitative measure of the extent of a guessed correspondence between two molecules based on volume overlap of selected atoms. The Achilles' heel of OVID is that the correspondence between the two molecules has to be guessed. We realized that it would be better to systematically examine all possible correspondences of two structures to minimize the chance of overlooking a superior correspondence. We created SUPER to satisfy this need. SUPER accepts two molecules as input and finds the top twenty correspondences of their surfaces and charge distributions, giving a quantitative measure of the extent of each correspondence. An instructive example of the application of OVID and SUPER to the design of leukotriene D₄ receptor antagonists is described. SUPER appears to be a practical brainstorming tool for the medicinal chemist trying to understand how molecules whose structures may not resemble one another in an obvious way can bind to the same site.     

Strong,Thermally Superinsulating Biopolymer–Silica Aerogel Hybrids by Cogelation of Silicic Acid with Pectin

Silica aerogels are excellent thermal insulators, but their brittle nature has prevented widespread application. To overcome these mechanical limitations, silica–biopolymer hybrids are a promising alternative. A one‐pot process to monolithic, superinsulating pectin–silica hybrid aerogels is presented. Their structural and physical properties can be tuned by adjusting the gelation pH and pectin concentration. Hybrid aerogels made at pH 1.5 exhibit minimal dust release and vastly improved mechanical properties while remaining excellent thermal insulators. The change in the mechanical properties is directly linked to the observed “neck‐free” nanoscale network structure with thicker struts. Such a design is superior to “neck‐limited”, classical inorganic aerogels. This new class of materials opens up new perspectives for novel silica–biopolymer nanocomposite aerogels.     

Fast and exact flow measurements with the fast Fourier flow technique

The fast Fourier flow technique offers a convenient way for extremely exact flow measurements. In combination with ECG gating, arterial flow can be studied. The total acquisition time for a single measurement is about 10 s, an ECG-gated cine sequence can be acquired in about 4 min. Fast Fourier flow can, therefore, be easily combined with a conventional imaging examination.     

Precise Radiometry: Some Recent Aspects of Fruitful Interaction with Atomic Physics

Modern radiometric analytics demands a complex consideration of nuclear and electron shell processes, if more pretentious aims are envisaged. As an example the small variation of decay rates of radionuclides presents possibilities for information on chemical situations of decaying atoms. In principle this phenomenon is well known since many years, but now the situation is such that, e.g. in ^99mTc internal conversion, a full agreement of the difficult experiments and the respective theory was established. The secondary emission of X-rays as a consequence of high excitation of electron shells in combination with nuclear transitions supplies another example for a methodical progress of radiometry. Investigations on ⁵¹Cr as an electron capture nuclide have shown that chemically induced variations of the K_α to K_β X-ray intensity ratio is at least qualitatively understood.     

Orbital Polarization and Magnetization for Independent Particles in Disordered Media

Formulas for the contribution of the conduction electrons to the polarization and magnetization are derived for disordered systems and within a one-particle framework. These results generalize known formulas for Bloch electrons and the presented proofs considerably simplify and strengthen prior justifications. The new formulas show that orbital polarization and magnetization are of geometric nature. This leads to quantization for a periodically driven Piezo effect as well as the derivative of the magnetization w.r.t. the chemical potential. It is also shown how the latter is connected to boundary currents in Chern insulators. The main technical tools in the proofs are an adaption of Nenciu’s super-adiabatic theory to C*-dynamical systems and Bellissard’s Ito derivatives w.r.t. the magnetic field.     

240-fs pulses with 22-W average power from a mode-locked thin-disk Yb:KY(WO(4))(2) laser

We demonstrate what is to our knowledge the first passively mode-locked thin-disk Yb:KY(WO(4))(2) laser. The laser produces pulses of 240-fs duration with an average power of 22 W at a center wavelength of 1028 nm. At a pulse repetition rate of 25 MHz, the pulse energy is 0.9microJ , and the peak power is as high as 3.3 MW. The beam quality is very close to the diffraction limit, with M(2)=1.1 .     

The maximal ideal space of with respect to the Hadamard product

It is shown that the space of all regular maximal ideals in the Banach algebra with respect to the Hadamard product is isomorphic to The multiplicative functionals are exactly the evaluations at the -th Taylor coefficient. It is a consequence that for a given function in and for a function holomorphic in a neighborhood of with and for all the function is in

     

Parallelization of a Two-Phase Metaheuristic for Routing Problems with Time Windows

This paper describes the parallelization of a two-phase metaheuristic for the vehicle routing problem with time windows and a central depot (VRPTW). The underlying objective function combines the minimization of the number of vehicles in the first search phase of the metaheuristic with the minimization of the total travel distance in the second search phase. The parallelization of the metaheuristic follows a type 3 parallelization strategy (cf. Crainic and Toulouse (2001). In F. Glover and G. Kochenberger (eds.). State-of-the-Art Handbook in Metaheuristics. Norwell, MA: Kluwer Academic Publishers), i.e. several concurrent searches of the solution space are carried out with a differently configured metaheuristic. The concurrently executed processes cooperate through the exchange of solutions. The parallelized two-phase metaheuristic was subjected to a comparative test on the basis of 358 problems from the literature with sizes varying from 100 to 1000 customers. The derived results seem to justify the proposed parallelization concept.