Molecular thermodynamics of metabolism: quantum thermochemical calculations for key metabolites

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Optical biosensors offer significant advantages for minimally invasive in vivo and in vitro diagnostics. Optical sensors that are based on the fluorescence of semiconducting single-walled carbon nanotubes (SWCNTs) especially benefit from a near-infrared (n ...

Materials for high -temperature environments are actively being investigated for deployment in aerospace and nuclear applications. This study uses computational approaches to unravel the crystallography and thermodynamics of a promising class of refractory ...

The stabilization and structural integrity of DNA architectures remain significant challenges in their biomedical applications, particularly when inserting functional units into the genome using long single-stranded DNA (lssDNA). To address these challenge ...

This Thesis provides a comprehensive and correlative investigation of the microstructure, chemical state, and electrochemical reactivity of manganese oxide (MnOx) films, aiming to gain a deeper understanding of the deposition and dissolution mechanism of M ...

Cristae membrane state plays a central role in regulating mitochondrial function and cellular metabolism. The protein Optic atrophy 1 (Opa1) is an important crista remodeler that exists as two forms in the mitochondrion, a membrane-anchored long form (l-Op ...

Microorganisms are essential for life on Earth, performing key roles in numerous biological processes. Their influence extends across a wide spectrum, from human health and ecological balance to advancements in biotechnology and industrial applications. Th ...

This work introduces a new methodology to predict the fatigue life of viscoelastic materials by considering the creep effect on fatigue behavior under the concurrent effects of stress level, stress ratio, and temperature. The model established based on the ...

Metabolic changes precede malignant histology. However, it remains unclear whether detectable characteristic metabolome exists in esophageal squamous cell carcinoma (ESCC) tissues and biofluids for early diagnosis. Here, we conduct NMR- and MS-based metabo ...

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 ...

The present work proposes an extension to the approach of [Xi, C; et al. J. Chem. Theory Comput. 2022, 18, 6878] to calculate ion solvation free energies from first-principles (FP) molecular dynamics (MD) simulations of a hybrid solvation model. The approa ...

Most cryospheric ecosystems are energy limited. How their energetics will respond to climate change remains largely unknown. This is particularly true for glacier-fed streams, which interface with the cryosphere and initiate some of Earth's largest river s ...

CsSnI3 is a promising ecofriendly solution for energy harvesting technologies. It exists at room temperature in either a black perovskite polymorph or a yellow 1D double-chain, which irreversibly deteriorates in the air. In this work, we unveil the relativ ...

Optimising the hydration of cementitious materials is crucial to leverage their full potential and avoid wasting resources, embodied energy and CO2. Understanding the fundamental mechanisms is key to reach these objectives. In this paper, we review progres ...

Automating experimental procedures has resulted in an unprecedented increase in the volume of generated data, which, in turn, has caused an accumulation of unprocessed data. As a result, the need to develop tools to analyze data systematically has been ris ...

Brillouin scattering in gas shows unmatched gain properties in hollow-core optical fibers filled at high pressure. Here, the gain characteristics are studied for two common gases, namely, N2 and CO2, which show distinct features and are compared to expecte ...

Detailed chemical abundances of very metal-poor (VMP; [Fe/H] < -2) stars are important for better understanding the first stars, early star formation, and chemical enrichment of galaxies. Big on-going and coming high-resolution spectroscopic surveys provid ...

IntroductionDesulfitobacterium hafniense was isolated for its ability to use organohalogens as terminal electron acceptors via organohalide respiration (OHR). In contrast to obligate OHR bacteria, Desulfitobacterium spp. show a highly versatile energy meta ...

We present a comprehensive study shedding light on how thermal fluctuations affect correlations in a Bose gas with contact repulsive interactions in one spatial dimension. The pair correlation function, the static structure factor, and the one-body density ...

Genome duplication, transcription, and translation are among many crucial cellular processes that need to be performed with high fidelity. However, those extremely low error rates cannot be explained with simple equilibrium thermodynamic considerations. Th ...

Carbon dioxide generated by the human body and exhaled (VCO2) is commonly used for ventilation controls, while the metabolic rate (i.e., energy expenditure EE) is an important parameter defining human thermal comfort in buildings. These two parameters are ...

Molecular thermodynamics of metabolism: quantum thermochemical calculations for key metabolites

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Designing DNA-based nanotubes as near-infrared sensors for detecting cancer biomarkers

First-principles thermodynamics of precipitation in aluminum-containing refractory alloys

Photo-Cross-linked DNA Structures Greatly Improves Their Serum Nuclease Resistances and Gene Knock-In Efficiencies

Microstructure - Electrochemical Surface Reactivity Relationship of Electrochemically Grown Manganese Oxides Films

In situ architecture of Opa1-dependent mitochondrial cristae remodeling

Optimality principles for the analysis of biological processes across scales: From enzyme kinetics to microbiome dynamics

A novel fatigue life prediction methodology based on energy dissipation in viscoelastic materials, synergistic effects of stress level, stress ratio, and temperature

NMR and MS reveal characteristic metabolome atlas and optimize esophageal squamous cell carcinoma early detection

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

Solvation Free Energies from Machine Learning Molecular Dynamics

Global emergent responses of stream microbial metabolism to glacier shrinkage

First-Principles Thermodynamics of CsSnI3

Advances in hydration and thermodynamics of cementitious systems

Modeling, analysis, and design of complex biological networks

Study of backward Brillouin scattering in gas-filled anti-resonant fibers

Analysis of accretion disc structure and stability using open code for vertical structure

Proteome adaptations of the organohalide-respiring Desulfitobacterium hafniense strain DCB-2 to various energy metabolisms

Correlation properties of a one-dimensional repulsive Bose gas at finite temperature

Individual and combined benefits of different nonequilibrium proofreading mechanisms

Inter- and intra-individual variability in CO2 production and metabolic rate