72 research outputs found
Orientational Effects and Random Mixing in 1-Alkanol + Alkanone Mixtures
1-Alkanol + alkanone systems have been investigated through the data analysis of molar excess functions,
enthalpies, isobaric heat capacities, volumes and entropies, and using the Flory model and the formalism of the concentrationconcentration
structure factor (SCC(0)). The enthalpy of the hydroxyl-carbonyl interactions has been evaluated. These
interactions are stronger in mixtures with shorter alcohols (methanol-1-butanol) and 2-propanone or 2-butanone. However,
effects related to the self-association of alcohols and to solvation between unlike molecules are of minor importance when
compared with those which arise from dipolar interactions. Physical interactions are more relevant in mixtures with longer
1-alkanols. The studied systems are characterized by large structural effects. The variation of the molar excess enthalpy with the
alcohol size along systems with a given ketone or with the alkanone size in solutions with a given alcohol are discussed in terms of
the different contributions to this excess function. Mixtures with methanol show rather large orientational effects. The random
mixing hypothesis is attained to a large extent for mixtures with 1-alkanols ≠ methanol and 2-alkanones. Steric effects and
cyclization lead to stronger orientational effects in mixtures with 3-pentanone, 4-heptanone, or cyclohexanone. The increase of
temperature weakens orientational effects. Results from SCC(0) calculations show that homocoordination is predominant and
support conclusions obtained from the Flory model.Ministerio de Ciencia e Innovación, under Project
FIS2010-1695
Phytochemicals Perturb Membranes and Promiscuously Alter Protein Function
A wide variety of phytochemicals are consumed for their perceived health benefits. Many of these phytochemicals have been found to alter numerous cell functions, but the mechanisms underlying their biological activity tend to be poorly understood. Phenolic phytochemicals are particularly promiscuous modifiers of membrane protein function, suggesting that some of their actions may be due to a common, membrane bilayer-mediated mechanism. To test whether bilayer perturbation may underlie this diversity of actions, we examined five bioactive phenols reported to have medicinal value: capsaicin from chili peppers, curcumin from turmeric, EGCG from green tea, genistein from soybeans, and resveratrol from grapes. We find that each of these widely consumed phytochemicals alters lipid bilayer properties and the function of diverse membrane proteins. Molecular dynamics simulations show that these phytochemicals modify bilayer properties by localizing to the bilayer/solution interface. Bilayer-modifying propensity was verified using a gramicidin-based assay, and indiscriminate modulation of membrane protein function was demonstrated using four proteins: membrane-anchored metalloproteases, mechanosensitive ion channels, and voltage-dependent potassium and sodium channels. Each protein exhibited similar responses to multiple phytochemicals, consistent with a common, bilayer-mediated mechanism. Our results suggest that many effects of amphiphilic phytochemicals are due to cell membrane perturbations, rather than specific protein binding
The Seventeenth Data Release of the Sloan Digital Sky Surveys: Complete Release of MaNGA, MaStar, and APOGEE-2 Data
This paper documents the seventeenth data release (DR17) from the Sloan Digital Sky Surveys; the fifth and final release from the fourth phase (SDSS-IV). DR17 contains the complete release of the Mapping Nearby Galaxies at Apache Point Observatory (MaNGA) survey, which reached its goal of surveying over 10,000 nearby galaxies. The complete release of the MaNGA Stellar Library accompanies this data, providing observations of almost 30,000 stars through the MaNGA instrument during bright time. DR17 also contains the complete release of the Apache Point Observatory Galactic Evolution Experiment 2 survey that publicly releases infrared spectra of over 650,000 stars. The main sample from the Extended Baryon Oscillation Spectroscopic Survey (eBOSS), as well as the subsurvey Time Domain Spectroscopic Survey data were fully released in DR16. New single-fiber optical spectroscopy released in DR17 is from the SPectroscipic IDentification of ERosita Survey subsurvey and the eBOSS-RM program. Along with the primary data sets, DR17 includes 25 new or updated value-added catalogs. This paper concludes the release of SDSS-IV survey data. SDSS continues into its fifth phase with observations already underway for the Milky Way Mapper, Local Volume Mapper, and Black Hole Mapper surveys
Simulation of low dose positron emission mammography scanner for global breast health applications
Positron emission mammography ( PEM ) is a breast imaging modality that typically involves the administration of relatively high doses of radiotracer. In order to reduce tracer costs and consider PEM for global screening applications, it would be helpful to reduce the required amount of administered radiotracer so that patient dose would be comparable to conventional x-ray mammograms. We performed GATE Monte Carlo investigations of several possible camera configurations. Increasing the detector thickness from 10 to 30 mm, increasing the camera surface area from 5 x 20cm2 to 20 x 20cm2, and applying depth-ofinteraction information to increase the acceptance angle, increased the overall efficiency to radiation emitted from a breast cancer by a factor of 24 as compared to existing commercial system
Dopamine Adsorption on TiO<sub>2</sub> Anatase Surfaces
The
dopamine-TiO<sub>2</sub> system shows a specific spectroscopic response,
surface enhanced Raman scattering (SERS), whose mechanism is not fully
understood. In this study, the goal is to reveal the key role of the
molecule–nanoparticle interface in the electronic structure
by means of <i>ab initio</i> modeling. The dopamine adsorption
energy on anatase surfaces is computed and related to changes in the
electronic structure. Two features are observed: the appearance of
a state in the material band gap, and charge transfer between molecule
and surface upon electronic excitation. The analysis of the energetics
of the systems would point to a selective adsorption of dopamine on
the (001) and (100) terminations, with much less affinity for the
(101) plane
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