Accuracy of Reaction Coordinate Based Rate Theories for Modelling Chemical Reactions: Insights From the Thermal Isomerization in Retinal.

Modern potential energy surfaces have shifted attention to molecular simulations of chemical reactions. While various methods can estimate rate constants for conformational transitions in molecular dynamics simulations, their applicability to studying chemical reactions remains uncertain due to the high and sharp energy barriers and complex reaction coordinates involved. This study focuses on the thermal cis-trans isomerization in retinal, employing molecular simulations and comparing rate constant estimates based on one-dimensional rate theories with those based on sampling transitions and grid-based models for low-dimensional collective variable spaces.

Biomaterials Mimicking Mechanobiology: A Specific Design for a Specific Biological Application.

Mechanosensing and mechanotransduction pathways between the Extracellular Matrix (ECM) and cells form the essential crosstalk that regulates cell homeostasis, tissue development, morphology, maintenance, and function. Understanding these mechanisms involves creating an appropriate cell support that elicits signals to guide cellular functions. In this context, polymers can serve as ideal molecules for producing biomaterials designed to mimic the characteristics of the ECM, thereby triggering responsive mechanisms that closely resemble those induced by a natural physiological system.

Household expenditure on control of urban mosquitoes Aedes albopictus and Culex pipiens in Emilia-Romagna, Northern Italy.

Background: In 2007, the first outbreak of Chikungunya in Italy generated great alarm, highlighting the health risks caused by exotic species recently introduced in Europe and the need to strengthen control actions against the vectors. Besides health risks, mosquitoes cause nuisance, and citizens are required to adopt control measures. While the economic aspects of mosquito control by public agencies have been investigated, the scientific literature on the costs of mosquito protection incurred by families is scarce.

Energetics and quantumness of Fano coherence generation.

In a multi-level quantum system Fano coherences stand for the formation of quantum coherences due to the interaction with the continuum of modes characterizing an incoherent process. In this paper we propose a V-type three-level quantum system on which we certify the presence of genuinely quantum traits underlying the generation of Fano coherences. We do this by determining work conditions that allows for the loss of positivity of the Kirkwood-Dirac quasiprobability distribution of the stochastic energy changes within the discrete system.

Drivers of barrier island water-table fluctuations and groundwater salinization.

Barrier islands are threatened by climate change as sea-level rise and higher frequency storm surge lead to more flooding and saltwater intrusion. Vegetation plays a vital role in preventing erosion of barrier islands due to aeolian and hydrological forces. However, vegetation on barrier islands is threatened by rising water tables causing hypoxic conditions and storm-surge overwash introducing saline water to the root zone.