Fast Atomic Charge Calculation for Implementation into a Polarizable Force Field and Application to an Ion Channel Protein

Polarization of atoms plays a substantial role in molecular interactions. Class I and II force fields mostly calculate with fixed atomic charges which can cause inadequate descriptions for highly charged molecules, for example, ion channels or metalloproteins. Changes in charge distributions can be included into molecular mechanics calculations by various methods. Here, we present a very fast computational quantum mechanical method, the Bond Polarization Theory (BPT). Atomic charges are obtained via a charge calculation method that depend on the 3D structure of the system in a similar way as atomic charges of ab initio calculations. Different methods of population analysis and charge calculation methods and their dependence on the basis set were investigated. A refined parameterization yielded excellent correlation of R=0.9967. The method was implemented in the force field COSMOS-NMR and applied to the histidine-tryptophan-complex of the transmembrane domain of the M2 protein channel of influenza A virus. Our calculations show that moderate changes of side chain torsion angle χ1 and small variations of χ2 of Trp-41 are necessary to switch from the inactivated into the activated state; and a rough two-side jump model of His-37 is supported for proton gating in accordance with a flipping mechanism

Global quieting of high-frequency seismic noise due to COVID-19 pandemic lockdown measures

Human activity causes vibrations that propagate into the ground as high-frequency seismic waves. Measures to mitigate the COVID-19 pandemic caused widespread changes in human activity, leading to a months-long reduction in seismic noise of up to 50%. The 2020 seismic noise quiet period is the longest and most prominent global anthropogenic seismic noise reduction on record. While the reduction is strongest at surface seismometers in populated areas, this seismic quiescence extends for many kilometers radially and hundreds of meters in depth. This provides an opportunity to detect subtle signals from subsurface seismic sources that would have been concealed in noisier times and to benchmark sources of anthropogenic noise. A strong correlation between seismic noise and independent measurements of human mobility suggests that seismology provides an absolute, real-time estimate of population dynamics

Das Reutlinger Energiezentrum (REZ) - für die Energiewende gewappnet

Das Thema Energiewende ist in aller Munde. Sie soll eine sichere, umweltverträgliche und wirtschaftlich erfolgreiche Zukunft ermöglichen. Ein Ansatz dafür ist die dezentrale, also verbrauchernahe Energieversorgung. Der Trend geht weg vom konventionellen Kraftwerk und hin zur Kraft-Wärme-Koppelung und erneuerbaren Energien. Für einen absehbaren Zeitraum geht es auch darum, zentrale und dezentrale Elemente sinnvoll miteinander zu verknüpfen. Mit der Frage, wie Energiesysteme angepasst und kombiniert werden müssen, um den Energiehaushalt – den nationalen wie den von Unternehmen und Privatpersonen – optimieren zu können, beschäftigt sich das Reutlinger Energiezentrum für Dezentrale Energiesysteme und Energieeffizienz in Lehre und Forschung. Es ist die Kombination aus Technik und Betriebswirtschaft, aus einzelwirtschaftlicher Optimierung und aus Gesamtsicht, die das Reutlinger Energiezentrum ausmacht. Im Folgenden werden die Schwerpunkte des Forschungsteams dargestellt