37 research outputs found
Probing topological quantum matter with scanning tunnelling microscopy
The search for topological phases of matter is evolving towards strongly
interacting systems, including magnets and superconductors, where exotic
effects emerge from the quantum-level interplay between geometry, correlation
and topology. Over the past decade or so, scanning tunnelling microscopy has
become a powerful tool to probe and discover emergent topological matter,
because of its unprecedented spatial resolution, high-precision electronic
detection and magnetic tunability. Scanning tunnelling microscopy can be used
to probe various topological phenomena, as well as complement results from
other techniques. We discuss some of these proof-of-principle methodologies
applied to probe topology, with particular attention to studies performed under
a tunable vector magnetic field, which is a relatively new direction of recent
focus. We then project the future possibilities for atomic-resolution
tunnelling methods in providing new insights into topological matter
Multimodal N-of-1 trials: A Novel Personalized Healthcare Design
N-of-1 trials aim to estimate treatment effects on the individual level and
can be applied to personalize a wide range of physical and digital
interventions in mHealth. In this study, we propose and apply a framework for
multimodal N-of-1 trials in order to allow the inclusion of health outcomes
assessed through images, audio or videos. We illustrate the framework in a
series of N-of-1 trials that investigate the effect of acne creams on acne
severity assessed through pictures. For the analysis, we compare an
expert-based manual labelling approach with different deep learning-based
pipelines where in a first step, we train and fine-tune convolutional neural
networks (CNN) on the images. Then, we use a linear mixed model on the scores
obtained in the first step in order to test the effectiveness of the treatment.
The results show that the CNN-based test on the images provides a similar
conclusion as tests based on manual expert ratings of the images, and
identifies a treatment effect in one individual. This illustrates that
multimodal N-of-1 trials can provide a powerful way to identify individual
treatment effects and can enable large-scale studies of a large variety of
health outcomes that can be actively and passively assessed using technological
advances in order to personalized health interventions
BaFe2As2 Surface Domains and Domain Walls: Mirroring the Bulk Spin Structure
High-resolution scanning tunneling microscopy (STM) measurements on
BaFe2As2-one of the parent compounds of the iron-based superconductors-reveals
a (1x1) As-terminated unit cell on the (001) surface. However, there are
significant differences of the surface unit cell compared to the bulk: only one
of the two As atoms in the unit cell is imaged and domain walls between
different (1x1) regions display a C2 symmetry at the surface. It should have
been C2v if the STM image reflected the geometric structure of the surface or
the orthorhombic bulk. The inequivalent As atoms and the bias dependence of the
domain walls indicate that the origin of the STM image is primarily electronic
not geometric. We argue that the surface electronic topography mirrors the bulk
spin structure of BaFe2As2, via strong orbital-spin coupling
Surface Geometric and Electronic Structure of BaFe2As2(001)
BaFe2As2 exhibits properties characteristic of the parent compounds of the
newly discovered iron (Fe)-based high-TC superconductors. By combining the real
space imaging of scanning tunneling microscopy/spectroscopy (STM/S) with
momentum space quantitative Low Energy Electron Diffraction (LEED) we have
identified the surface plane of cleaved BaFe2As2 crystals as the As terminated
Fe-As layer - the plane where superconductivity occurs. LEED and STM/S data on
the BaFe2As2(001) surface indicate an ordered arsenic (As) - terminated
metallic surface without reconstruction or lattice distortion. It is surprising
that the STM images the different Fe-As orbitals associated with the
orthorhombic structure, not the As atoms in the surface plane.Comment: 12 pages, 4 figure
Inhomogeneous d-wave superconducting state of a doped Mott insulator
Recent scanning tunneling microscope (STM) measurements discovered remarkable
electronic inhomogeneity, i.e. nano-scale spatial variations of the local
density of states (LDOS) and the superconducting energy gap, in the high-Tc
superconductor BSCCO. Based on the experimental findings we conjectured that
the inhomogeneity arises from variations in local oxygen doping level and may
be generic of doped Mott insulators which behave rather unconventionally in
screening the dopant ionic potentials at atomic scales comparable to the short
coherence length. Here, we provide theoretical support for this picture. We
study a doped Mott insulator within a generalized t-J model, where doping is
accompanied by ionic Coulomb potentials centered in the BiO plane. We calculate
the LDOS spectrum, the integrated LDOS, and the local superconducting gap, make
detailed comparisons to experiments, and find remarkable agreement with the
experimental data. We emphasize the unconventional screening in a doped Mott
insulator and show that nonlinear screening dominates at nano-meter scales
which is the origin of the electronic inhomogeneity. It leads to strong
inhomogeneous redistribution of the local hole density and promotes the notion
of a local doping concentration. We find that the inhomogeneity structure
manifests itself at all energy scales in the STM tunneling differential
conductance, and elucidate the similarity and the differences between the data
obtained in the constant tunneling current mode and the same data normalized to
reflect constant tip-to-sample distance. We also discuss the underdoped case
where nonlinear screening of the ionic potential turns the spatial electronic
structure into a percolative mixture of patches with smaller pairing gaps
embedded in a background with larger gaps to single particle excitations.Comment: 19 pages, final versio
Computational Insights into Allosteric Conformational Modulation of P-Glycoprotein by Substrate and Inhibitor Binding
The ATP-binding cassette (ABC) transporter P-glycoprotein (P-gp) is a physiologically essential membrane protein that protects many tissues against xenobiotic molecules, but limits the access of chemotherapeutics into tumor cells, thus contributing to multidrug resistance. The atomic-level mechanism of how substrates and inhibitors differentially affect the ATP hydrolysis by P-gp remains to be elucidated. In this work, atomistic molecular dynamics simulations in an explicit membrane/water environment were performed to explore the effects of substrate and inhibitor binding on the conformational dynamics of P-gp. Distinct differences in conformational changes that mainly occurred in the nucleotide-binding domains (NBDs) were observed from the substrate- and inhibitor-bound simulations. The binding of rhodamine-123 can increase the probability of the formation of an intermediate conformation, in which the NBDs were closer and better aligned, suggesting that substrate binding may prime the transporter for ATP hydrolysis. By contrast, the inhibitor QZ-Leu stabilized NBDs in a much more separated and misaligned conformation, which may result in the deficiency of ATP hydrolysis. The significant differences in conformational modulation of P-gp by substrate and inhibitor binding provided a molecular explanation of how these small molecules exert opposite effects on the ATPase activity. A further structural analysis suggested that the allosteric communication between transmembrane domains (TMDs) and NBDs was primarily mediated by two intracellular coupling helices. Our computational simulations provide not only valuable insights into the transport mechanism of P-gp substrates, but also for the molecular design of P-gp inhibitors