Feasibility of keeping Mars warm with nanoparticles.

One-third of Mars' surface has shallow-buried HO, but it is currently too cold for use by life. Proposals to warm Mars using greenhouse gases require a large mass of ingredients that are rare on Mars' surface. However, we show here that artificial aerosols made from materials that are readily available at Mars-for example, conductive nanorods that are ~9 micrometers long-could warm Mars >5 × 10 time smore effectively than the best gases.

Computational Binding Study Hints at Ecdysone 20-Mono-Oxygenase as the Hitherto Unknown Target for Ring C-Seco Limonoid-Type Insecticides.

The insecticidal property of ring C-seco limonoids has been discovered empirically and the target protein identified, but, to date, the molecular mechanism of action has not been described at the atomic scale. We elucidate on computational grounds whether nine C-seco limonoids present sufficiently high affinity to bind specifically with the putative target enzyme of the insects (ecdysone 20-monooxygenase). To this end, 3D models of ligands and the receptor target were generated and their interaction energies estimated by docking simulations.

Habitability Models for Astrobiology.

Habitability has been generally defined as the capability of an environment to support life. Ecologists have been using Habitat Suitability Models (HSMs) for more than four decades to study the habitability of Earth from local to global scales. Astrobiologists have been proposing different habitability models for some time, with little integration and consistency among them, being different in function to those used by ecologists.

Fungal enzymes for the degradation of polyethylene: Molecular docking simulation and biodegradation pathway proposal.

Polyethylene (PE) is one of the most highly consumed petroleum-based polymers and its accumulation as waste causes environmental pollution. In this sense, the use of microorganisms and their enzymes represents the most ecofriendly and effective decontamination approach. In this work, molecular docking simulation for catalytic enzyme degradation of PE was carried out using individual enzymes: laccase (Lac), manganese peroxidase (MnP), lignin peroxidase (LiP) and unspecific peroxygenase (UnP).

A Complex Life Habitable Zone Based On Lipid Solubility Theory.

To find potentially habitable exoplanets, space missions employ the habitable zone (HZ), which is the region around a star (or multiple stars) where standing bodies of water could exist on the surface of a rocky planet. Follow-up atmospheric characterization could yield biosignatures signifying life. Although most iterations of the HZ are agnostic regarding the nature of such life, a recent study argues that a complex life HZ would be considerably smaller than that used in classical definitions.

Analysis of the Gas Phase Acidity of Substituted Benzoic Acids Using Density Functional Concepts.

A theoretical study of the effect of the substituent Z on the gas phase acidity of substituted benzoic acids ZCHCOOH in terms of density functional theory descriptors (chemical potential, softness and Fukui function) is presented. The calculated gas phase Δ° values obtained were close to the experimental ones reported in the literature. The good relationship between the Δ° values and the electronegativity of ZCHCOOH and its fragments, suggested a better importance of the inductive than polarizability contributions.

Inhibitory mechanism of 17β-aminoestrogens in the formation of Aβ aggregates.

Alzheimer's disease (AD) is a complex neurodegenerative disorder associated with the aggregation of the amyloid-beta peptide (Aβ) into large oligomers and fibrils that damage healthy brain cells. The predominant peptide fragments in the plaques are mainly formed by the Aβ and Aβ peptides, albeit the eleven-residue Aβ segment is largely used in biological studies because it retains the neurotoxic properties of the longer Aβ peptides. Recent studies indicate that treatment with therapeutic steroid hormones reduces the progress of the disease in AD models.

Hyperconjugation enhances electrophilic addition to monocyclic monoterpenes: a Fukui function perspective.

The local and condensed Fukui functions as well as the principle of hard and soft acids and bases were used to study the addition of free radicals to the exocyclic and endocyclic double bonds of seven monocyclic monoterpenes of formula CH. The results obtained showed that, in general, the most reactive double bond was the one with the most substituents on the double-bonded carbon atoms, and that the reaction of a double bond with an electrophile is a soft-soft interaction. The effects of substituents on the double-bonded carbon atoms and the stabilization of the monoterpenes were interpreted by invoking hyperconjugated structures, which led us to propose a simple rule: the larger the value of the Fukui function for the double bond, the greater the hyperconjugative stabilization and the susceptibility of the double bond to electrophilic attack.

Could Cirrus Clouds Have Warmed Early Mars?

The presence of the ancient valley networks on Mars indicates that the climate at 3.8 Ga was warm enough to allow substantial liquid water to flow on the martian surface for extended periods of time. However, the mechanism for producing this warming continues to be debated.

Antioxidative stress effect of epicatechin and catechin induced by Aβ in rats and use of the electrostatic potential and the Fukui function as a tool to elucidate specific sites of interaction.

Alzheimer's disease (AD) is a neurodegenerative disorder caused by the aggregation of the amyloid-beta peptide (Aβ) in senile plaques and cerebral vasculature. The Aβ fraction has shown the most toxicity; its neurotoxic mechanisms are associated with the generation of oxidative stress and reactive astrogliosis that induce neuronal death and memory impairment. Studies indicate that pharmacological treatment with flavonoids reduces the rate of AD, in particular, it has been shown that antioxidants are compounds that could interact with this peptide due to their antioxidant proprieties.

Can increased atmospheric CO2 levels trigger a runaway greenhouse?

Recent one-dimensional (globally averaged) climate model calculations by Goldblatt et al. (2013) suggest that increased atmospheric CO(2) could conceivably trigger a runaway greenhouse on present Earth if CO(2) concentrations were approximately 100 times higher than they are today. The new prediction runs contrary to previous calculations by Kasting and Ackerman (1986), which indicated that CO(2) increases could not trigger a runaway, even at Venus-like CO(2) concentrations.

Remote life-detection criteria, habitable zone boundaries, and the frequency of Earth-like planets around M and late K stars.

The habitable zone (HZ) around a star is typically defined as the region where a rocky planet can maintain liquid water on its surface. That definition is appropriate, because this allows for the possibility that carbon-based, photosynthetic life exists on the planet in sufficient abundance to modify the planet's atmosphere in a way that might be remotely detected. Exactly what conditions are needed, however, to maintain liquid water remains a topic for debate.

Understanding the nucleophilic character and stability of the carbanions and alkoxides of 1-(9-anthryl)ethanol and derivatives.

The nucleophilic character and stability of the carbanions vs. alkoxides derived from 2,2,2-trifluoro-1-(9-anthryl)ethanol and 1-(9-anthryl)ethanol containing X electron-releasing and X electron-acceptor substituents attached to C-10, have been studied at the B3LYP/6-31+G(d,p) level of theory. Results analyzed in terms of the absolute gas-phase acidity, Fukui function, the local hard and soft acids and bases principle, and the molecular electrostatic potential, show that the central ring of the 9-anthryl group confers an ambident nucleophilic character and stabilizes the conjugated carbanion by electron-acceptor delocalization.

Influence of fluorine atoms and aromatic rings on the acidity of ethanol.

Absolute gas-phase acidities Delta(acid)G(0)(OH) and Delta(acid)G(0)(CH) were calculated at the B3LYP and MP2 levels using six different standard basis sets for the OH and CH heterolytic bond cleavage of ethanol and twelve derivatives of the type CH(3-n)F(n)CHX(r)OH, where n ranges from zero to three and represents the number of fluorine atoms and r represents hydrogen and the type of aromatic ring, namely: X(0) = hydrogen, X(1) = phenyl, X(2) = 1-naphthyl, and X(3) = 9-anthryl. The similarity between calculated and experimental Delta(acid)G(0)(OH) values for ethanol (1a), 2-fluoroethanol (1b), 2,2-difluoroethanol (1c), 2,2,2-trifluoroethanol (1d), and 1-phenylethanol (2a) was used to validate the right theoretical method for this study. Substituent partial contributions to hydroxyl-, methylene-, and methine-hydrogen acidities were evaluated by linear combination.