Estimating the state of health (SOH) of batteries powering electronic devices in real-time while in use is a necessity. The applicability of most of the existing methods is limited to the datasets that are used to train the models. In this work, we p...
To effectively evaluate the performance of capacitive deionization (CDI), an electrochemical ion separation technology, it is necessary to accurately estimate the number of ions removed (effluent concentration) according to energy consumption. Herein...
Artificial intelligence-based protein structure prediction approaches have had a transformative effect on biomolecular sciences. The predicted protein models in the AlphaFold protein structure database, however, all lack coordinates for small molecul...
Current sheets are spatially localized almost-one-dimensional (1D) structures with intense plasma currents. They play a key role in storing the magnetic field energy and they separate different plasma populations in planetary magnetospheres, the sola...
Soft and compliant ionic electromechanically active polymer actuators (IEAPs) are a promising class of smart materials for biomedical and soft robotics applications. These materials change their shape in response to external stimuli like the electric...
Journal of chemical information and modeling
36630710
Force fields (FFs) for molecular simulation have been under development for more than half a century. As with any predictive model, rigorous testing and comparisons of models critically depends on the availability of standardized data sets and benchm...
MOTIVATION: Mass Spectrometry Imaging (MSI) analyzes complex biological samples such as tissues. It simultaneously characterizes the ions present in the tissue in the form of mass spectra, and the spatial distribution of the ions across the tissue in...
Metal ion is an indispensable factor for the proper folding, structural stability and functioning of RNA molecules. However, it is very difficult for experimental methods to detect them in RNAs. With the increase of experimentally resolved RNA struct...
Metal ions are essential cofactors for many proteins and play a crucial role in many applications such as enzyme design or design of protein-protein interactions because they are biologically abundant, tether to the protein using strong interactions,...
MOTIVATION: Including ion mobility separation (IMS) into mass spectrometry proteomics experiments is useful to improve coverage and throughput. Many IMS devices enable linking experimentally derived mobility of an ion to its collisional cross-section...