A Refined Set of Universal Force Field Parameters for Some Metal Nodes in Metal-Organic Frameworks.

Metal-organic frameworks (MOFs) exhibit promise as porous materials for carbon capture due to their design versatility and large pore sizes. The generic force fields (e.g.

A holistic platform for accelerating sorbent-based carbon capture.

Reducing carbon dioxide (CO) emissions urgently requires the large-scale deployment of carbon-capture technologies. These technologies must separate CO from various sources and deliver it to different sinks. The quest for optimal solutions for specific source-sink pairs is a complex, multi-objective challenge involving multiple stakeholders and depends on social, economic and regional contexts.

Evaluating pro-arrhythmogenic effects of the T634S-hERG mutation: insights from a simulation study.

A mutation to serine of a conserved threonine (T634S) in the hERG K channel S6 pore region has been identified as a variant of uncertain significance, showing a loss-of-function effect. However, its potential consequences for ventricular excitation and arrhythmogenesis have not been reported. This study evaluated possible functional effects of the T634S-hERG mutation on ventricular excitation and arrhythmogenesis by using multi-scale computer models of the human ventricle.

A Robust Framework for Generating Adsorption Isotherms to Screen Materials for Carbon Capture.

To rank the performance of materials for a given carbon capture process, we rely on pure component isotherms from which we predict the mixture isotherms. For screening a large number of materials, we also increasingly rely on isotherms predicted from molecular simulations. In particular, for such screening studies, it is important that the procedures to generate the data are accurate, reliable, and robust.