Development of highly potent inhibitors of the ras-targeting human acyl protein thioesterases based on substrate similarity design

A matter of common sense: A common recognition motif consisting of a negatively charged group five to six bonds away (red) from the (thio)ester functionality (green) and a positively charged tail group ten to twelve bonds away (blue) was identified in two native acyl protein thioesterase?1 (APT1) substrates. This similarity led to the design of potent inhibitors of the Ras-depalmitoylating enzyme APT1.     

Pressure-amorphized cubic structure II clathrate hydrate: crystallization in slow motion

A range of techniques has so far been employed for producing amorphous aqueous solutions. In case of aqueous tetrahydrofuran (THF) this comprises hyperquenching of liquid droplets, vapour co-deposition and pressure-induced amorphization of the crystalline cubic structure II clathrate. All of these samples are thermally labile and crystallize at temperatures above 110 K. We here outline a variant of the pressure-amorphization protocol developed by Suzuki [Phys. Rev. B, 2004, 70, 172108], which results in a highly crystallization resistant amorphous THF hydrate. The hydrate produced according to our protocol (annealing to 180 K at 1.8 GPa rather than to 150 K at 1.5 GPa) does not transform to the cubic structure II THF clathrate even at 150 K. We track the reason for this higher stability to the presence of crystalline remnants when following the Suzuki protocol, which are removed when using our protocol involving higher pressures and an annealing step. These crystalline remnants later serve as crystallization seeds lowering the thermal stability of the amorphous sample. Our protocol thus makes a purely amorphous THF hydrate available to the research community. We use powder X-ray diffraction to study the process of nucleation and slow crystal growth in the temperature range 160-200 K and find that the local cage structure and periodicity of the fully crystalline hydrate develops even at the earliest stages of crystallization, when the "clathrate crystal" has a size of about two unit cells.     

Open shop problems with unit time operations

We show that them-machine open shop problem in which all operations have unit processing times can be polynomially transformed to a special preemptive scheduling problem onm identical parallel machines. Many results published recently as well as some new results are derived by using this transformation. The new results include solutions of open problems mentioned in a recent paper by Kubiak et al. p]A similar relationship is derived between no-wait open shop problems with unit time operations andm-machine problems with jobs having unit processing times.This work was supported by Deutsche Forschungsgemeinschaft (Project JoPTAG).     

FS and FS(OH) defect centers at the MgO(1 0 0) surface: cluster and periodic calculations

We present a model of a new paramagnetic defect center which results from the interaction of atomic hydrogen with the MgO(1 0 0) surface. DFT calculations have been performed using periodic supercells and embedded cluster models where long-range polarization effects are included explicitly. The H atom promotes the creation of an oxygen vacancy (F center) by formation of the F_S⁺(OH⁻) defect where an hydroxyl group is adsorbed near an electron trapped in an oxygen vacancy. This new center has some characteristics similar to those of the classical F_S⁺ centers but a smaller formation energy; furthermore, being globally neutral, it can be treated also with supercell methods.     

197AU,57Fe and121Sb Mössbauer study of gold minerals and ores

A survey of the¹⁹⁷Au Mössbauer spectra of naturally occurring gold species is given. Gold minerals have been studied as natural specimens or as synthetic analogues. Gold impurities have been identified in pyrites and arsenopyrites. An example of the use of¹²¹Sb, and⁵⁷Fe Mössbauer spectroscopy in characterizing gold-bearing ore minerals is given.     

Hétérocycles contenant du phosphore. XXII—Etude par RMP de dérivés de l'oxazaphospholane-1,3,2: II—Analyse des spectres de composés monosubstitués en 5 ou disubstitués en 4 et 5.

The influence of various factors (temperature, nature and concentration of solvent) or the utilisation of various physical methods (tickling or INDOR experiments, for example) are employed to analyse the PMR spectra of some 5-monosubstituted or 4,5-disubstituted 1,3,2-oxazaphospholane derivatives.