SPACE: a suite of tools for protein structure prediction and analysis based on complementarity and environment

We describe a suite of SPACE tools for analysis and prediction of structures of biomolecules and their complexes. LPC/CSU software provides a common definition of inter-atomic contacts and complementarity of contacting surfaces to analyze protein structure and complexes. In the current version of LPC/CSU, analyses of water molecules and nucleic acids have been added, together with improved and expanded visualization options using Chime or Java based Jmol. The SPACE suite includes servers and programs for: structural analysis of point mutations (MutaProt); side chain modeling based on surface complementarity (SCCOMP); building a crystal environment and analysis of crystal contacts (CryCo); construction and analysis of protein contact maps (CMA) and molecular docking software (LIGIN). The SPACE suite is accessed at

Oxidative fluorination of iridium metal for urban mining: Kinetic studies

The process of oxidative fluorination of a compact iridium metal has been studied. For this purpose, tetrafluoridobromates(III) of alkali and alkaline-earth metals were chosen as oxidizing agents with numerous advantages. The main results of this work include the kinetic dependencies for the two following processes: 1) interaction of iridium with molten potassium tetrafluoridobromate; and 2) interaction of iridium with a solution of potassium tetrafluoridobromate in liquid bromine trifluoride. In both cases it has been found out that iridium can be transformed into its soluble fluorinated derivative; the reaction with molten potassium tetrafluoridobromate proceeds almost 50 times faster (in comparison to the interaction in BrF3 solution) and can be potentially applied for the practical purposes

Standoff detection and classifcation procedure for bioorganic compounds by hyperspectral laser-induced fluorescence

The high and still increasing number of attacks by hazardous bioorganic materials makes enormous demands on their detection. A very high detection sensitivity and differentiability are essential, as well as a rapid identification with low false alarm rates. One single technology can hardly achieve this. Point sensors can collect and identify materials, but finding an appropriate position is time consuming and involves several risks. Laser based standoff detection, however, can immediately provide information on propagation and compound type of a released hazardous material. The coupling of both methods may illustrate a solution to optimize the acquisition and detection of hazardous substances. At DLR Lampoldshausen, bioorganic substances are measured, based on laser induced fluorescence (LIF), and subsequently classified. In this work, a procedure is presented, which utilizes lots of information (time-dependent spectral data, local information) and predicts the presence of hazardous substances by statistical data analysis. For that purpose, studies are carried out on a free transmission range at a distance of 22 m at two different excitation wavelengths alternating between 280 nm and 355 nm. Time-dependent fluorescence spectra are recorded by a gated intensified CCD camera (iCCD). An automated signal processing allows fast and deterministic data collection and a direct subsequent classification of the detected substances. The variation of the substance parameters (physical state, concentration) is included within this method