Calnexin controls TrkB cell surface transport and ER-phagy in mouse cerebral cortex development.

Transactivation of Tropomyosin receptor kinase B (TrkB) by EGF leads to cell surface transport of TrkB, promoting its signaling responsiveness to brain-derived neurotrophic factor (BDNF), a critical process for proper cortical plate development. However, the mechanisms that regulate the transport of TrkB to the cell surface are not fully understood. Here, we identified Calnexin as a regulator for targeting TrkB either to the cell surface or toward autophagosomal processing.

Hessian Matrix Update Scheme for Transition State Search Based on Gaussian Process Regression.

We show how Gaussian process regression can be used to update Hessian matrices using gradient-based information in the course of an optimization procedure. This is done by building a Gaussian process with at least one initial Hessian and some further energies and gradients from electronic structure calculations and evaluating the desired second derivative of the resulting Gaussian process. To a certain extent, we can overcome the significant scaling problems that occur when training a Gaussian process with Hessian information.

Gaussian Process Regression for Minimum Energy Path Optimization and Transition State Search.

We implemented a gradient-based algorithm for finding minimum energy paths (MEPs) using Gaussian process regression (GPR). A subsequent search for transition states can be performed very fast. We describe the algorithm in detail and compare its performance to the nudged elastic band (NEB) method in 27 test systems.

Gaussian Process Regression for Transition State Search.

We implemented a gradient-based algorithm for transition state search which uses Gaussian process regression. Besides a description of the algorithm, we provide a method to find the starting point for the optimization if only the reactant and product minima are known. We perform benchmarks on 27 test systems against the dimer method and partitioned rational function optimization as implemented in the DL-FIND library.

Mobility of traffic-related Pd and Pt species in soils evaluated by sequential extraction.

The aim of this study was to evaluate the mobility of platinum (Pt) and palladium (Pd) emissions from automotive catalysts in soils and to contribute to the risk assessment of platinum group metals (PGMs) discharged from catalysts in the environment. To address this question, for the first time risk assessment code (RAC) was applied to consider the results from sequential extraction of different Pd and Pt species from soils. For this purpose, model soil samples were prepared spiking defined Pd or Pt species, respectively, at known concentrations.