Leggett-Garg inequalities for the statistics of electron transport

We derive a set of Leggett-Garg inequalities (temporal Bell's inequalities) for the moment generating function of charge transferred through a conductor. Violation of these inequalities demonstrates the absence of a macroscopic-real description of the transport process. We show how these inequalities can be violated by quantum-mechanical systems and consider transport through normal and superconducting single-electron transistors as examples.Comment: 5 pages; 3 figure

The benefits of in silico modeling to identify possible small-molecule drugs and their off-target interactions

Accepted for publication in a future issue of Future Medicinal Chemistry.The research into the use of small molecules as drugs continues to be a key driver in the development of molecular databases, computer-aided drug design software and collaborative platforms. The evolution of computational approaches is driven by the essential criteria that a drug molecule has to fulfill, from the affinity to targets to minimal side effects while having adequate absorption, distribution, metabolism, and excretion (ADME) properties. A combination of ligand- and structure-based drug development approaches is already used to obtain consensus predictions of small molecule activities and their off-target interactions. Further integration of these methods into easy-to-use workflows informed by systems biology could realize the full potential of available data in the drug discovery and reduce the attrition of drug candidates.Peer reviewe