Statistical Analysis of Ion Mobility Spectrometry. II. Adaptively Biased Methods and Shape Correlations

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Advanced Energy Materials published by Wiley-VCH GmbH.High-temperature solid oxide cells are highly efficient energy converters. However, their lifetime is limited by rapid deactivation. Little is known about the local, atomic scale transformation that dri ...

The R257(8)C mutation in smooth muscle actins, ACTG2 and ACTA2, is the most frequent cause of severe genetic diseases: namely, visceral myopathy, and familial thoracic aortic aneurysms and dissections, which respectively, stem from impairment of the viscer ...

MiMiC is a flexible and efficient framework for multiscale simulations in which different subsystems are treated by individual client programs. In this work, we present a new interface with OpenMM to be used as an MM client program and we demonstrate its e ...

Despite the soaring popularity of e-cigarettes among teenagers and young adults, our understanding of the full extent of their health hazards have remained limited. This is due to the vast complexities of e-cigarette aerosols and the difficulty in their fu ...

The synthesis of complex sugars is a key aspect of microbial biology. Cyclic beta-1,2-glucan (C beta G) is a circular polysaccharide critical for host interactions of many bacteria, including major pathogens of humans (Brucella) and plants (Agrobacterium). ...

Control of nanomaterial dimensions with atomic precision through synthetic methods is essential to understanding and engineering of nanomaterials. For single-layer inorganic materials, size and shape controls have been achieved by self-assembly and surface ...

Traditionally, mass spectrometry (MS) output is the ion abundance plotted versus the ionic mass-to-charge ratio m/z. While employing only commercially available equipment, Charge Determination Analysis (CHARDA) adds a third dimension to MS, estimating for ...

This work addresses the need for precise control of thin film sputtering processes to enable thin film material tailoring on the example of zinc tin nitride (ZTN) thin films deposited via microwave plasma-assisted high power reactive magnetron sputtering ( ...

Proteins are foundational biomolecules of life playing a crucial role in a myriad of biological processes. Their function often requires interplay with other biomolecules, including proteins themselves. Protein-protein interactions (PPIs) are essential for ...

Transmembrane protein 16 F (TMEM16F) is a Ca2+-activated homodimer which functions as an ion channel and a phospholipid scramblase. Despite the availability of several TMEM16F cryogenic electron microscopy (cryo-EM) structures, the mechanism of activation ...

Continuous development of thin film deposition technologies is essential for the fabrication of films that meet the specific requirements of their target applications and working conditions. Therefore, it is necessary to increase the number of accessible a ...

Data-driven approaches have been applied to reduce the cost of accurate computational studies on materials, by using only a small number of expensive reference electronic structure calculations for a representative subset of the materials space, and using ...

Permanent rainbow trout (Oncorhynchus mykiss) cell lines represent potential in vitro alternatives to experiments with fish. We here developed a method to assess the bioaccumulation potential of anionic organic compounds in fish, using the rainbow trout li ...

Curcuminoids and their complexes continue to attract attention in medicinal chemistry, but little attention has been given to their metabolic derivatives. Here, the first examples of (arene)Ru(II) complexes with curcuminoid metabolites, tetrahydrocurcumin ...

Rare events include many of the most interesting transformation processes in condensed matter, from phase transitions to biomolecular conformational changes to chemical reactions. Access to the corresponding mechanisms, free-energy landscapes and kinetic r ...

Machine learning has provided a means to accelerate early-stage drug discovery by combining molecule generation and filtering steps in a single architecture that leverages the experience and design preferences of medicinal chemists. However, designing mach ...

Microchannel plates fabricated from hydrogenated amorphous silicon (AMCPs) are a promising alternative to conventional glass microchannel plates. Their main advantages lie in their flexible fabrication processes, allowing for adaptable channel shapes and t ...

Huntington's disease (HD) is a devastating neurodegenerative disorder marked by the accumulation of Huntingtin protein (HTT) fragments in HD neuronal cells. These aggregates are predominantly composed of polyglutamine (polyQ)-containing HTT N-terminal frag ...

Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...

The phenomenon of allostery, a general property in proteins that has been heralded as "the second secret of life" remains elusive to our understanding and even more challenging to incorporate into protein design. One example of allosteric proteins with gre ...

Statistical Analysis of Ion Mobility Spectrometry. II. Adaptively Biased Methods and Shape Correlations

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Boon and Bane of Local Solid State Chemistry on the Performance of LSM-Based Solid Oxide Electrolysis Cells

Dynamical features of smooth muscle actin pathological mutants: The arginine-257(258)-Cysteine cases

OpenMM–MiMiC Interface for Efficient and Flexible Multiscale Simulations

Rapid Untargeted Puff-by-Puff Analysis of (Electronic) Cigarette Emissions by Concentric Dielectric Barrier Discharge Ionisation Mass Spectrometry

Structure-function analysis of the cyclic β-1,2-glucan synthase from Agrobacterium tumefaciens

Controlled Formation of Nanoribbons and Their Heterostructures via Assembly of Mass-Selected Inorganic Ions

Adding Color to Mass Spectra of Biopolymers: Charge Determination Analysis (CHARDA) Assigns Charge State to Every Ion Peak

Nanostructure and Optical Property Tailoring of Zinc Tin Nitride Thin Films through Phenomenological Decoupling: A Pathway to Enhanced Control

Engineering novel protein interactions with therapeutic potential using deep learning-guided surface design

Structural heterogeneity of the ion and lipid channel TMEM16F

Plasma-Assisted Hybrid Vapour Deposition Technology for Thin Film Fabrication

Efficient and insightful descriptors for representing molecular and material space

Investigating the bioaccumulation potential of anionic organic compounds using a permanent rainbow trout liver cell line

Ru(II)-Arene Complexes of Curcumin and Bisdesmethoxycurcumin Metabolites

Inferring free-energy barriers and kinetic rates from molecular dynamics via underdamped Langevin models

Machine learning-aided generative molecular design

New Developments in Amorphous Silicon Based Microchannel Plates

Exploring the therapeutic potential of Huntingtin native state stabilization through targeting its interacting partners

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

From Sequence to Dynamics to Function: Computational Design of Allostery and Ligand Selectivity in G-Protein Coupled Receptors