CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations

CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is especially aimed at massively parallel and linear-scaling electronic structure methods and state-of-the-art ab initio molecular dynamics simulations. Excellent performance for electronic structure calculations is achieved using novel algorithms implemented for modern high-performance computing systems. This review revisits the main capabilities of CP2K to perform efficient and accurate electronic structure simulations. The emphasis is put on density functional theory and multiple post–Hartree–Fock methods using the Gaussian and plane wave approach and its augmented all-electron extension

Ionomics

<p>Trace elements in their ionic form mediate biochemical reactions in human cells by acting as enzyme cofactors or centers for stabilizing protein structures. Deficit or accumulation of these substances lead to cell toxicity and severe diseases in humans and therefore, intracellular trace ion concentrations (i.e. the "ionome") must be tightly controlled. Inductively coupled plasma mass spectrometry (ICP-MS) was used to determine and quantify the intracellular trace ion concentrations. In ionomics assays HEK cells overexpressing a particular doxycycline-inducible SLC transporter were used to quantify the change of inorganic ions by ICP-MS upon cell lysis. ICP-MS based ionomics is rather a low throughput assay, as a significant volume of sample is required.</p&gt