206 research outputs found
Advanced modelling of a moderate-resolution holographic spectrograph
In the present article we consider an accurate modeling of spectrograph with
cascade of volume-phase holographic gratings. The proposed optical scheme
allows to detect spectra in an extended wavelength range without gaps providing
relatively high spectral resolution and high throughput. However, modeling and
minimization of possible cross-talks between gratings and stray light in such a
scheme represents a separate task. We use analytical equations of coupled wave
theory together with rigorous coupled wave analysis to optimize the gratings
parameters and further apply the latter together with non-sequential raytracing
algorithm to model propagation of beams through the spectrograph. The results
show relatively high throughput up to 53% and absence of any significant
cross-talks or ghost images even for ordinary holograms recorded on dichromated
gelatin.Comment: 9 pages, 8 figures. Accepted for publication in Applied Optics, v.
56, N21, 201
Broadband near-infrared astronomical spectrometer calibration and on-sky validation with an electro-optic laser frequency comb
The quest for extrasolar planets and their characterisation as well as
studies of fundamental physics on cosmological scales rely on capabilities of
high-resolution astronomical spectroscopy. A central requirement is a precise
wavelength calibration of astronomical spectrographs allowing for extraction of
subtle wavelength shifts from the spectra of stars and quasars. Here, we
present an all-fibre, 400 nm wide near-infrared frequency comb based on
electro-optic modulation with 14.5 GHz comb line spacing. Tests on the
high-resolution, near-infrared spectrometer GIANO-B show a photon-noise limited
calibration precision of <10 cm/s as required for Earth-like planet detection.
Moreover, the presented comb provides detailed insight into particularities of
the spectrograph such as detector inhomogeneities and differential spectrograph
drifts. The system is validated in on-sky observations of a radial velocity
standard star (HD221354) and telluric atmospheric absorption features. The
advantages of the system include simplicity, robustness and turn-key operation,
features that are valuable at the observation sites
Melting, bubble-like expansion and explosion of superheated plasmonic nanoparticles
We report on time-resolved coherent diffraction imaging of gas-phase silver
nanoparticles, strongly heated via their plasmon resonance. The x-ray
diffraction images reveal a broad range of phenomena for different excitation
strengths, from simple melting over strong cavitation to explosive
disintegration. Molecular dynamics simulations fully reproduce this behavior
and show that the heating induces rather similar trajectories through the phase
diagram in all cases, with the very different outcomes being due only to
whether and where the stability limit of the metastable superheated liquid is
crossed.Comment: 17 pages, 8 figures (including supplemental material
Taste 2 receptors in GtoPdb v.2023.1
Taste 2 receptors or Bitter taste receptors (TAS2Rs) are G protein-coupled receptors expressed in oral sensory cells and a variety of non-gustatory tissues. The ~25 human TAS2Rs share low amino acid sequence identities with other GPCR families and are classified as broadly tuned "generalist" receptors with numerous, chemically diverse bitter agonists, as narrowly tuned "specialist" receptors with very few activators, as intermediately tuned receptors with an average number of agonists, or receptors specialized to interact with chemically defined activators [32]. The number of functional bitter taste receptor genes varies among species and orthologues might not be functionally conserved. Due to their expression in various tissues, the signal transduction of TAS2Rs is complex. Some TAS2Rs interact with drugs such as analgesic, anti-inflammatory, and antibacterial compounds. The specialist database BitterDB contains additional information on bitter compounds and receptors [14]
Funcionalització catalítica d'olefines mitjançant superàcids de Lewis
Mitjançant la utilització de quantitats catalítiques de superàcids de Lewis, s'han desenvolupat diverses reaccions de formació d'enllaços carbonicarboni, carbonioxigen i carbonisofre en olefines no conjugades. Es presenten també aplicacions
en l'àmbit de les fragàncies.Various reactions involving the functionalization of non-activated olefins catalysed by Lewis superacids have been developed, leading to the formation of carbon-carbon, carbon-oxygen and carbon-sulphur bonds. Applications in the synthesis
of fragrance compounds are presented
Molecular dynamics simulations of RNA: An in silico single molecule approach
RNA molecules are now known to be involved in the processing of genetic information at all levels, taking on a wide variety of central roles in the cell. Understanding how RNA molecules carry out their biological functions will require an understanding of structure and dynamics at the atomistic level, which can be significantly improved by combining computational simulation with experiment. This review provides a critical survey of the state of molecular dynamics (MD) simulations of RNA, including a discussion of important current limitations of the technique and examples of its successful application. Several types of simulations are discussed in detail, including those of structured RNA molecules and their interactions with the surrounding solvent and ions, catalytic RNAs, and RNA–small molecule and RNA–protein complexes. Increased cooperation between theorists and experimentalists will allow expanded judicious use of MD simulations to complement conceptually related single molecule experiments. Such cooperation will open the door to a fundamental understanding of the structure–function relationships in diverse and complex RNA molecules. © 2006 Wiley Periodicals, Inc. Biopolymers 85:169–184, 2007. This article was originally published online as an accepted preprint. The “Published Online” date corresponds to the preprint version. You can request a copy of the preprint by emailing the Biopolymers editorial office at [email protected] Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/55864/1/20620_ftp.pd
On the human taste perception: Molecular-level understanding empowered by computational methods
Background: The perception of taste is a prime example of complex signal transduction at the subcellular level, involving an intricate network of molecular machinery, which can be investigated to great extent by the tools provided by Computational Molecular Modelling. The present review summarises the current knowledge on the molecular mechanisms at the root of taste transduction, in particular involving taste receptors, highly specialised proteins driving the activation/deactivation of specific cell signalling pathways and ultimately leading to the perception of the five principal tastes: sweet, umami, bitter, salty and sour. The former three are detected by similar G protein-coupled receptors, while the latter two are transduced by ion channels. Scope and approach: The main objective of the present review is to provide a general overview of the molecular structures investigated to date of all taste receptors and the techniques employed for their molecular modelling. In addition, we provide an analysis of the various ligands known to date for the above-listed receptors, including how they are activated in the presence of their target molecule. Key findings and conclusions: In the last years, numerous advances have been made in molecular research and computational investigation of ligand-receptor interaction related to taste receptors. This work aims to outline the progress in scientific knowledge about taste perception and understand the molecular mechanisms involved in the transfer of taste information
Zebrafish olfactory receptors ORAs differentially detect bile acids and bile salts
The fish olfactory receptor ORA family is orthologous to the mammalian vomeronasal receptors type 1. It consists of six highly conserved chemosensory receptors expected to be essential for survival and communication. We deorphanized the zebrafish ORA family in a heterologous cell system. The six receptors responded specifically to lithocholic acid (LCA) and closely related C24 5β-bile acids/salts. LCA attracted zebrafish as strongly as food in behavioral tests, whereas the less potent cholanic acid elicited weaker attraction, consistent with the in vitro results. The ORA-ligand recognition patterns were probed with site-directed mutagenesis guided by in silico modeling.We revealed the receptors' structure-function relationship underlying their specificity and selectivity for these compounds. Bile acids/salts are putative fish semiochemicals or pheromones sensed by the olfactory system with high specificity. This work identified their receptors and provided the basis for probing the roles of ORAs and bile acids/salts in fish chemosensation. © 2019 Cong et al.1
Big-Data-Driven Materials Science and its FAIR Data Infrastructure
This chapter addresses the forth paradigm of materials research -- big-data
driven materials science. Its concepts and state-of-the-art are described, and
its challenges and chances are discussed. For furthering the field, Open Data
and an all-embracing sharing, an efficient data infrastructure, and the rich
ecosystem of computer codes used in the community are of critical importance.
For shaping this forth paradigm and contributing to the development or
discovery of improved and novel materials, data must be what is now called FAIR
-- Findable, Accessible, Interoperable and Re-purposable/Re-usable. This sets
the stage for advances of methods from artificial intelligence that operate on
large data sets to find trends and patterns that cannot be obtained from
individual calculations and not even directly from high-throughput studies.
Recent progress is reviewed and demonstrated, and the chapter is concluded by a
forward-looking perspective, addressing important not yet solved challenges.Comment: submitted to the Handbook of Materials Modeling (eds. S. Yip and W.
Andreoni), Springer 2018/201
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