Atomistic simulation of bio-relevant ionic and organic species interacting with rutile - Towards the understanding of apatite formation

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The sensitivity of enteroviruses to disinfectants varies among genetically similar variants and coincides with amino acid changes in capsid proteins, although the effect of individual substitutions remains unknown. Here, we employed reverse genetics to inv ...

Post-translational modifications (PTMs) play a pivotal role in regulating protein structure, interaction, and function. Aberrant PTM patterns are associated with diseases. Moreover, individual PTMs have a complex interaction with each other, known as PTM c ...

Charge separation processes in organic semiconductors play a pivotal role in diverse applications ranging from photovoltaics to photocatalysis. Understanding these mechanisms, particularly the role of hybrid charge-transfer (CT) states, is essential for ad ...

In aqueous solutions, a charged surface causes the redistribution of nearby ions. The ion layers formed are known as the electrical double layer (EDL), and are widespread in many systems involving electrochemistry, colloidal science, biomedicine, and energ ...

In the field of electrochemical CO2 reduction, both continuum models and molecular dynamics (MD) models have been used to understand the electric double layer (EDL). MD often focuses on the region within a few nm of the electrode, while continuum models ca ...

Amino acid availability is monitored by animals to adapt to their nutritional environment. Beyond gustatory receptors and systemic amino acid sensors, enteroendocrine cells (EECs) are believed to directly percept dietary amino acids and secrete regulatory ...

Heterogeneous ice nucleation is a ubiquitous process in the natural and built environment. Deposition ice nucleation, i.e. heterogeneous ice nucleation that - according to the traditional view - occurs in a subsaturated water vapor environment and in the a ...

Peroxisomes are eukaryotic organelles that are essential for multiple metabolic pathways, including fatty acid oxidation, degradation of amino acids, and biosynthesis of ether lipids. Consequently, peroxisome dysfunction leads to pediatric-onset neurodegen ...

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 ...

The worsening of drought events with rising air temperature alters tree water relations causing severe hydraulic impairments and widespread forest mortality. Mixing tree species with contrasting hydraulic traits could reduce forest vulnerability to extreme ...

Microplastics, especially aged microplastics can become vectors of metals from environment to organisms with potential negative effects on food chain. However, a few studies focused on the bioavailability of adsorbed metals and most studies related to aged ...

Cupredoxins are widely occurring copper-binding proteins with a typical Greek-key beta barrel fold. They are generally described as electron carriers that rely on a T1 copper centre coordinated by four ligands provided by the folded polypeptide. The discov ...

Aquatic ecosystems continue to be threatened by chemical pollution. To what extent organisms are able to cope with chemical exposure depends on their ability to display mechanisms of defense across different organs. Among these mechanisms, biotransformatio ...

Enhancing tree diversity may be important to fostering resilience to drought-related climate extremes. So far, little attention has been given to whether tree diversity can increase the survival of trees and reduce its variability in young forest plantatio ...

Statistical (machine-learning, ML) models are more and more often used in computational chemistry as a substitute to more expensive ab initio and parametrizable methods. While the ML algorithms are capable of learning physical laws implicitly from data, ad ...

In sub-Mediterranean ecosystems, shade-tolerant broadleaf evergreens, especially the invasive Trachycarpus fortunei, are spreading uncontrollably in the forest understorey, impeding the regeneration of the native deciduous woody vegetation. Most invasive s ...

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 ...

The combination of palladium salts and bipyridyl ligands can lead to the formation of a large variety of coordination complexes, with different shapes and sizes, displaying a very versatile host-guest chemistry. Increasing their structural complexity remai ...

JUK-8 ([Zn(oba)(pip)]n, oba2- = 4,4 '-oxybis(benzenedicarboxylate), pip = 4-pyridyl-functionalized benzene-1,3-dicarbohydrazide) is a hydrolytically stable flexible metal-organic framework. Owing to its unusual adsorptive properties, JUK-8 can be considere ...

The emergence of mycelium-bonded biocomposites has been stimulated in the quest for sustainable development. These biocomposites exhibit enhanced mechanical properties through hot pressing, with mycelium playing a crucial role as both the adhesive and rein ...

Atomistic simulation of bio-relevant ionic and organic species interacting with rutile - Towards the understanding of apatite formation

Chattez avec Graph Search

Influence of Amino Acid Substitutions in Capsid Proteins of Coxsackievirus B5 on Free Chlorine and Thermal Inactivation

Investigating the intra-molecular and inter-molecular effects of post-translational modifications on intrinsically disordered protein regions and structured protein regions

Charge-Transfer States in Organic Nanowires

Second harmonic scattering of nanoparticles: A journey into the electrical double layer

Contrasting Views of the Electric Double Layer in Electrochemical CO2 Reduction: Continuum Models vs Molecular Dynamics

Dietary L-Glu sensing by enteroendocrine cells adjusts food intake via modulating gut PYY/NPF secretion

The molecular scale mechanism of deposition ice nucleation on silver iodide

Fluorescent fatty acid conjugates for live cell imaging of peroxisomes

Solvation Free Energies from Machine Learning Molecular Dynamics

From roots to canopy: Unraveling the influence of species diversity on tree water relations under warmer and drier climates

Adsorption of Copper by Naturally and Artificially Aged Polystyrene Microplastics and Subsequent Release in Simulated Gastrointestinal Fluid

Beyond the coupled distortion model: structural analysis of the single domain cupredoxin AcoP, a green mononuclear copper centre with original features

Organ-specific biotransformation in salmonids: Insight into intrinsic enzyme activity and biotransformation of three micropollutants

Tree diversity reduces variability in sapling survival under drought

Encoding quantum-chemical knowledge into machine-learning models of complex molecular properties

Invasive palms have more efficient and prolonged CO2 assimilation compared to native sub-Mediterranean vegetation

Machine learning-aided generative molecular design

Palladium-based supramolecular assemblies: from complex structures to water-soluble anion-receptors

Co-Adsorption of Alcohols and Water in JUK-8 Studied Using Quasi-Equilibrated Thermodesorption

Investigation of mycelium film as the adhesive for poplar veneer bonding: insight into interfacial bonding mechanisms