Spectral and optical properties of Ag3Au(Se2,Te2) and dark matterdetection

Paper • The following article is Open access Spectral and optical properties of Ag3Au(Se2,Te2) and dark matter detection M-Á Sánchez-Martínez6,1 , I Robredo6,2,3, A Bidaurrazaga3, A Bergara2,3,4, F de Juan2,5, A G Grushin1 and M G Vergniory7,2,5 Published 29 October 2019 • © 2019 The Author(s). Published by IOP Publishing Ltd Journal of Physics: Materials, Volume 3, Number 1 Focus on Topological Matter Citation M-Á Sánchez-Martínez et al 2020 J. Phys. Mater. 3 014001 Download Article PDF Figures References 692 Total downloads 4 4 total citations on Dimensions. Turn on MathJax Share this article Share this content via email Share on Facebook Share on Twitter Share on Google+ Share on Mendeley Article information Abstract In this work we study the electronic structure of ${\mathrm{Ag}}_{3}{\mathrm{AuSe}}_{2}$ and ${\mathrm{Ag}}_{3}{\mathrm{AuTe}}_{2}$, two chiral insulators whose gap can be tuned through small changes in the lattice parameter by applying hydrostatic pressure or choosing different growth protocols. Based on first principles calculations we compute their band structure for different values of the lattice parameters and show that while ${\mathrm{Ag}}_{3}{\mathrm{AuSe}}_{2}$ retains its direct narrow gap at the Γ point, ${\mathrm{Ag}}_{3}{\mathrm{AuTe}}_{2}$ can turn into a metal. Focusing on ${\mathrm{Ag}}_{3}{\mathrm{AuSe}}_{2}$ we derive a low energy model around Γ using group theory, which we use to calculate the optical conductivity for different values of the lattice constant. We discuss our results in the context of detection of light dark matter particles, which have masses of the order of a keV, and conclude that ${\mathrm{Ag}}_{3}{\mathrm{AuSe}}_{2}$ satisfies three important requirements for a suitable detector: small Fermi velocities, meV band gap, and low photon screening. Our work motivates the growth of high-quality and large samples of ${\mathrm{Ag}}_{3}{\mathrm{AuSe}}_{2}$ to be used as target materials in dark matter detectors.We acknowledge support from the European Union's Horizon 2020 research and innovation programme under the Marie-Sklodowska-Curie grant agreement No. 754303 and the GreQuE Cofund programme (MASM). AGG is also supported by the ANR under the grant ANR-18-CE30-0001-01 and the European FET-OPEN SCHINES project No. 829044. MGV acknowledges the IS2016-75862-P national project of the Spanish MINECO. AB acknowledges financial support from the Spanish Ministry of Economy and Competitiveness (FIS2016-76617-P) and the Department of Education, Universities and Research of the Basque Government and the University of the Basque Country (IT756-13)

Molecular dynamics simulations of the calmodulin-induced α-helix in the SK2 calcium-gated potassium ion channel

The family of small-conductance Ca2+-activated potassium ion channels (SK channels) is composed of four members (SK1, SK2, SK3, and SK4) involved in neuron-firing regulation. The gating of these channels depends on the intracellular Ca2+ concentration, and their sensitivity to this ion is provided by calmodulin (CaM). This protein binds to a specific region in SK channels known as the calmodulin-binding domain (CaMBD), an event which is essential for their gating. While CaMBDs are typically disordered in the absence of CaM, the SK2 channel subtype displays a small prefolded α-helical region in its CaMBD even if CaM is not present. This small helix is known to turn into a full α-helix upon CaM binding, although the molecular-level details for this conversion are not fully understood yet. In this work, we offer new insights on this physiologically relevant process by means of enhanced sampling, atomistic Hamiltonian replica exchange molecular dynamics simulations, providing a more detailed understanding of CaM binding to this target. Our results show that CaM is necessary for inducing a full α-helix along the SK2 CaMBD through hydrophobic interactions with V426 and L427. However, it is also necessary that W431 does not compete for these interactions; the role of the small prefolded α-helix in the SK2 CaMBD would be to stabilize W431 so that this is the case. In conclusion, our findings provide further insight into a key interaction between CaM and SK channels that is important for channel sensitivity to Ca2+.The authors thank Donostia International Physics Center (DIPC) for providing access to its computational resources. We acknowledge financial support from the Department of Education, Universities, and Research of the Basque Government and the University of the Basque Country (IT1165-19, KK-2020/00110, and IT1707-22), from the Spanish Ministry of Science and Innovation (projects PID2021-128286NB-100, PID2019-105488GB-I00, TED2021-132074B-C32, and RTI2018-097839-B-100) and from FEDER funds

An Epilepsy-Causing Mutation Leads to Co-Translational Misfolding of the Kv7.2 Channel

BACKGROUND: The amino acid sequence of proteins generally carries all the necessary information for acquisition of native conformations, but the vectorial nature of translation can additionally determine the folding outcome. Such consideration is particularly relevant in human diseases associated to inherited mutations leading to structural instability, aggregation, and degradation. Mutations in the KCNQ2 gene associated with human epilepsy have been suggested to cause misfolding of the encoded Kv7.2 channel. Although the effect on folding of mutations in some domains has been studied, little is known of the way pathogenic variants located in the calcium responsive domain (CRD) affect folding. Here, we explore how a Kv7.2 mutation (W344R) located in helix A of the CRD and associated with hereditary epilepsy interferes with channel function. RESULTS: We report that the epilepsy W344R mutation within the IQ motif of CRD decreases channel function, but contrary to other mutations at this site, it does not impair the interaction with Calmodulin (CaM) in vitro, as monitored by multiple in vitro binding assays. We find negligible impact of the mutation on the structure of the complex by molecular dynamic computations. In silico studies revealed two orientations of the side chain, which are differentially populated by WT and W344R variants. Binding to CaM is impaired when the mutated protein is produced in cellulo but not in vitro, suggesting that this mutation impedes proper folding during translation within the cell by forcing the nascent chain to follow a folding route that leads to a non-native configuration, and thereby generating non-functional ion channels that fail to traffic to proper neuronal compartments. CONCLUSIONS: Our data suggest that the key pathogenic mechanism of Kv7.2 W344R mutation involves the failure to adopt a configuration that can be recognized by CaM in vivo but not in vitroThe Government of the Autonomous Community of the Basque Country (IT1165-19 and KK-2020/00110) and the Spanish Ministry of Science and Innovation (RTI2018-097839-B-100 to A.V. and FIS2016-76617-P to A.B.) and FEDER funds and the US National Institute of Neurological Disorders (NINDS) and Stroke Research Project Grant (R01NS083402 to H.J.C.) provided financial support for this work. E.N. and A.M-M. are supported by predoctoral contracts from the Basque Government administered by University of the Basque Country. C.M. was supported by the Basque Government through a Basque Excellence Research Centre (BERC) grant administered by Fundación Biofisika Bizkaia (FBB). J.U. was partially supported by BERC funds. O.R.B. was supported by the Basque Government through a BERC grant administered by Donostia International Physics Center. J.Z. and H.J.C. was supported by the NINDS Research Project Grant #R01NS083402 (PI: H.J.C.)

Anomalous high-temperature superconductivity in YH6_6

Pressure-stabilized hydrides are a new rapidly growing class of high-temperature superconductors which is believed to be described within the conventional phonon-mediated mechanism of coupling. Here we report the synthesis of yttrium hexahydride Im3m-YH$_6$ that demonstrates the superconducting transition with T$_c$ = 224 K at 166 GPa, much lower than the theoretically predicted (>270 K). The measured upper critical magnetic field B$_c$$_2$(0) of YH$_6$ was found to be 116-158 T, which is 2-2.5 times larger than the calculated value. A pronounced shift of T$_c$ in yttrium deuteride YD$_6$ with the isotope coefficient 0.4 supports the phonon-assisted superconductivity. Current-voltage measurements showed that the critical current I$_c$ and its density J$_c$ may exceed 1.75 A and 3500 A/mm$^2$ at 0 K, respectively, which is comparable with the parameters of commercial superconductors, such as NbTi and YBCO. The superconducting density functional theory (SCDFT) and anharmonic calculations suggest unusually large impact of the Coulomb repulsion in this compound. The results indicate notable departures of the superconducting properties of the discovered YH$_6$ from the conventional Migdal-Eliashberg and Bardeen-Cooper-Schrieffer theories.Comment: arXiv admin note: text overlap with arXiv:1902.1020

Bending rigidity, sound propagation and ripples in flat graphene

Many of the applications of graphene rely on its uneven stiffness and high thermal conductivity, but the mechanical properties of graphene—and, in general, of all two-dimensional materials—are still not fully understood. Harmonic theory predicts a quadratic dispersion for the out-of-plane flexural acoustic vibrational mode, which leads to the unphysical result that long-wavelength in-plane acoustic modes decay before vibrating for one period, preventing the propagation of sound. The robustness of quadratic dispersion has been questioned by arguing that the anharmonic phonon–phonon interaction linearizes it. However, this implies a divergent bending rigidity in the long-wavelength regime. Here we show that rotational invariance protects the quadratic flexural dispersion against phonon–phonon interactions, and consequently, the bending stiffness is non-divergent irrespective of the temperature. By including non-perturbative anharmonic effects in our calculations, we find that sound propagation coexists with a quadratic dispersion. We also show that the temperature dependence of the height fluctuations of the membrane, known as ripples, is fully determined by thermal or quantum fluctuations, but without the anharmonic suppression of their amplitude previously assumed. These conclusions should hold for all two-dimensional materials

Anomalous High‐Temperature Superconductivity in YH6

Pressure‐stabilized hydrides are a new rapidly growing class of high‐temperature superconductors, which is believed to be described within the conventional phonon‐mediated mechanism of coupling. Here, the synthesis of one of the best‐known high‐TC superconductors—yttrium hexahydride 3-YH6 is reported, which displays a superconducting transition at ~ 224 K at 166 GPa. The extrapolated upper critical magnetic field Bc2(0) of YH6 is surprisingly high: 116–158 T, which is 2–2.5 times larger than the calculated value. A pronounced shift of TC in yttrium deuteride YD6 with the isotope coefficient 0.4 supports the phonon‐assisted superconductivity. Current–voltage measurements show that the critical current IC and its density JC may exceed 1.75 A and 3500 A mm−2 at 4 K, respectively, which is higher than that of the commercial superconductors, such as NbTi and YBCO. The results of superconducting density functional theory (SCDFT) and anharmonic calculations, together with anomalously high critical magnetic field, suggest notable departures of the superconducting properties from the conventional Migdal–Eliashberg and Bardeen–Cooper–Schrieffer theories, and presence of an additional mechanism of superconductivity.The work on the high‐pressure experiments was supported by the Ministry of Science and Higher Education of the Russian Federation within the state assignment of the FSRC “Crystallography and Photonics” of RAS and by the Russian Science Foundation (project no. 19‐12‐00414). A.G.G. acknowledges the use of the facilities of the Center for Collective Use “Accelerator Center for Neutron Research of the Structure of Substance and Nuclear Medicine” of the INR RAS. A.G.K. thanks the Russian Foundation for Basic Research (project no. 19‐03‐00100) for the financial support of this work. A.R.O., D.V.S., and A.G.K. thank the Russian Science Foundation (grant 19‐72‐30043). The reported study was funded by the RFBR, project 20‐32‐90099. A.R.O and D.V.S. thank the Ministry of Science and Higher Education agreement No. 075‐15‐2020‐808. Portions of this work were performed at GeoSoilEnviroCARS (The University of Chicago, Sector 13), Advanced Photon Source (APS), Argonne National Laboratory. GeoSoilEnviroCARS was supported by the National Science Foundation—Earth Sciences (EAR‐1634415) and Department of Energy—GeoSciences (DE‐FG02‐94ER14466). Use of the GSECARS Raman Lab System was supported by the NSF MRI Proposal (EAR‐1531583). This research used the resources of the Advanced Photon Source, a U.S. Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory under contract no. DE‐AC02‐06CH11357 and R.B. acknowledges the support from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (grant agreement no. 802533). R.B. thankfully acknowledges the computer resources at Altamira and the technical support provided by Physics Institute of Cantabria (IFCA) (RES‐FI‐2020‐3‐0028). The research used resources of the LPI Shared Facility Center. A.V.S., O.A.S. and V.M.P. acknowledge support of the state assignment of the Ministry of Science and Higher Education of the Russian Federation (Project No. 0023‐2019‐0005). A.B. acknowledges financial support from the Spanish Ministry of Science and Innovation (PID2019‐105488GB‐I00). R.A. performed the calculations at the Supercomputer Center at the Institute for Solid State Physics in the University of Tokyo. The authors thank Igor Grishin (Skoltech) for proofreading of the manuscript

Identification of Riluzole Derivatives as Novel Calmodulin Inhibitors with Neuroprotective Activity by a joint synthesis, biosensor, and computational guided strategy

The development of new molecules for the treatment of calmodulin related cardiovascular or neurodegenerative diseases is an interesting goal. In this work, we introduce a novel strategy with four main steps: (1) chemical synthesis of target molecules, (2) Förster Resonance Energy Transfer (FRET) biosensor development and in vitro biological assay of new derivatives, (3) Cheminformatics models development and in vivo activity prediction, and (4) Docking studies. This strategy is illustrated with a case study. Firstly, a series of 4-substituted Riluzole derivatives 1-3 were synthetized through a strategy that involves the construction of the 4-bromoriluzole framework and its further functionalization via palladium catalysis or organolithium chemistry. Next, a FRET biosensor for monitoring Ca2+-dependent CaM-ligands interactions has been developed and used for the in vitro assay of Riluzole derivatives. In particular, the best inhibition (80%) was observed for 4-methoxyphenylriluzole 2b. Besides, we trained and validated a new Networks Invariant, Information Fusion, Perturbation Theory, and Machine Learning (NIFPTML) model for predicting probability profiles of in vivo biological activity parameters in different regions of the brain. Next, we used this model to predict the in vivo activity of the compounds experimentally studied in vitro. Last, docking study conducted on Riluzole and its derivatives has provided valuable insights into their binding conformations with the target protein, involving calmodulin and the SK4 channel. This new combined strategy may be useful to reduce assay costs (animals, materials, time, and human resources) in the drug discovery process of calmodulin inhibitors.SPRI ELKARTEK (CardiCaM KK-2020/00110) // Gobierno Vasco / Eusko Jaurlaritza (IT1558-22) // Ministerio de Ciencia e Innovación (PID2019-104148GB-100, PID2021-128286NB-100, PID2022-137365NB-100