Andreas Köster

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AIMS Human stresscopin is a corticotropin-releasing factor (CRF) type 2 receptor (CRFR2) selective agonist and a member of the CRF peptide family. Stimulation of CRFR2 improves cardiac output and left ventricular ejection fraction (LVEF) in patients with stable heart failure (HF) with reduced LVEF. We examined the safety, pharmacokinetics, and effects on(More)
A new version release (2.0) of the molecular simulation tool ms2 [] is presented. Version 2.0 features a hybrid parallelization based on MPI and OpenMP for molecular dynamics simulation to achieve higher scalability. Furthermore, the formalism by Lustig [R. Lustig, Mol. Phys. 110 (2012) 3041] is implemented, allowing for a systematic sampling of free energy(More)
The Grüneisen parameter γG is widely used for studying thermal properties of solids at high pressure and also has received increasing interest in different applications of non-ideal fluid dynamics. Because there is a lack of systematic studies of the Grüneisen parameter in the entire fluid region, this study aims to fill this gap. Grüneisen parameter data(More)
The accuracy of water models derived from ab initio molecular dynamics simulations by means on an improved force-matching scheme is assessed for various thermodynamic, transport, and structural properties. It is found that although the resulting force-matched water models are typically less accurate than fully empirical force fields in predicting(More)
not available. Ordinary time-dependent density functional theory (TDDFT) is not able to treat single excitations involving spin-flips and can thus not treat systems with spin generate ground state. We introduce in the first part of our talk a formulation of TDDFT based on a non-collinear representation of the XC potential. Within the non-collinear(More)
Thermodynamic properties are often modeled by classical force fields which describe the interactions on the atomistic scale. Molecular simulations are used for retrieving thermodynamic data from such models, and many simulation techniques and computer codes are available for that purpose. In the present round robin study, the following fundamental question(More)
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