From Zn to Mn: the study of novel manganese-binding groups in the search for new drugs against tuberculosis.

In most eubacteria, apicomplexans, and most plants, including the causal agents for diseases such as malaria, leprosy, and tuberculosis, the methylerythritol phosphate pathway is the route for the biosynthesis of the C(5) precursors to the essential isoprenoid class of compounds. Owing to their absence in humans, the enzymes of the methylerythritol phosphate pathway have become attractive targets for drug discovery. This work investigates a new class of inhibitors against the second enzyme of the pathway, 1-deoxy-D-xylulose 5-phosphate reductoisomerase. Inhibition of this enzyme may involve the chelation of a crucial active site Mn ion, and the metal-chelating moieties studied here have previously been shown to be successful in application to the zinc-dependent metalloproteinases. Quantum mechanics and docking calculations presented in this work suggest the transferability of these metal-chelating compounds to Mn-containing 1-deoxy-D-xylulose 5-phosphate reductoisomerase enzyme, as a promising starting point to the development of potent inhibitors

Entanglement, Non-linear Dynamics, and the Heisenberg Limit

We show that the quantum Fisher information provides a sufficient condition to recognize multi-particle entanglement in a $N$ qubit state. The same criterion gives a necessary and sufficient condition for sub shot-noise phase sensitivity in the estimation of a collective rotation angle $\theta$. The analysis therefore singles out the class of entangled states which are {\it useful} to overcome classical phase sensitivity in metrology and sensors. We finally study the creation of useful entangled states by the non-linear dynamical evolution of two decoupled Bose-Einstein condensates or trapped ions.Comment: Phys. Rev. Lett. 102, 100401 (2009

Security and privacy requirements engineering for human centric IoT systems using eFRIEND and Isabelle

In this paper, we combine a framework for ethical requirement elicitation eFRIEND with automated reasoning. To provide trustworthy and secure IoT for vulnerable users in healthcare scenarios, we need to apply ethics to arrive at suitable system requirements. In order to map those to technical system requirements, we employ high level logical modeling using dedicated Isabelle frameworks for (1) infrastructures with human actors and security policies, (2) attack tree analysis, and (3) security protocol analysis. Following this outline, we apply these frameworks to a case study for supporting Security and Privacy when diagnosing Alzheimer’s patients with smartphone and sensor technolog