M(r, s)-ideals of compact operators

We study the position of compact operators in the space of all continuous linear operators and its subspaces in terms of ideals. One of our main results states that for Banach spaces X and Y the subspace of all compact operators K (X, Y) is an M(r ₁ r ₂, s ₁ s ₂)-ideal in the space of all continuous linear operators L(X, Y) whenever K (X,X) and K (Y, Y) are M(r ₁, s ₁)- and M(r ₂, s ₂)-ideals in L(X,X) and L(Y, Y), respectively, with r ₁ + s ₁/2 > 1 and r ₂ +s ₂/2 > 1. We also prove that the M(r, s)-ideal K (X, Y ) in L(X, Y ) is separably determined. Among others, our results complete and improve some well-known results on M-ideals.     

A QXP-based multistep docking procedure for accurate prediction of protein-ligand complexes

The two great challenges of the docking process are the prediction of ligand poses in a protein binding site and the scoring of the docked poses. Ligands that are composed of extended chains in their molecular structure display the most difficulties, predominantly because of the torsional flexibility. On the basis of the molecular docking program QXP-Flo+0802, we have developed a procedure particularly for ligands with a high degree of rotational freedom that allows the accurate prediction of the orientation and conformation of ligands in protein binding sites. Starting from an initial full Monte Carlo docking experiment, this was achieved by performing a series of successive multistep docking runs using a local Monte Carlo search with a restricted rotational angle, by which the conformational search space is limited. The method was established by using a highly flexible acetylcholinesterase inhibitor and has been applied to a number of challenging protein-ligand complexes known from the literature.     

The non-destructive determination of REE in fossilized bone using synchrotron radiation induced K-line X-ray microfluorescence analysis

The sensitivity and applicability of the synchrotron radiation induced X-ray microfluorescence (μ-SRXRF) spectrometer at the Hamburg synchrotron laboratory Hasylab for the determination of the distribution of trace concentrations of rare-earth elements (REE) in fossilized bone are discussed and critically compared to those of other trace analytical methods such as instrumental neutron activation analysis (INAA) and LAMP-ICPMS (laser ablation microprobe inductively-coupled plasma mass spectrometry). Measurements were carried out on two bone samples from contrasting terrestrial depositional environments at Olduvai Gorge (Tanzania). Results indicate that the microdistribution of the REE in these biological materials is not homogeneous and that the relative abundance of these elements can provide information on the palaeoenvironment during the fossilization process. The heterogeneous distribution of the REE can be determined in a quantitative and completely non-destructive manner provided the concentrations of individual REE are above 10 μg/g. Received: 18 January 1998 / Revised: 6 October 1998 / Accepted: 10 October 1998