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Finaritra
Raoelijaona
,
Joanna
Szczepaniak
,
Adrien
Schahl
,
James E.
Bray
,
Jin Chuan
Zhou
,
Lindsay
Baker
,
Kamel
El Omari
,
Edward
Lowe
,
Yu Shang
Low
,
Chandra M.
Rodriguez
,
Michael J.
Landsberg
,
J. Shaun
Lott
,
Colin
Kleanthous
,
Matthieu
Chavent
,
Martin C. J.
Maiden
,
Elena
Seiradake
Open Access
Abstract: Horizontal gene transfer events were crucial in the emergence of multicellular life. A striking example is the acquisition of Teneurins, putative surface-exposed toxins in bacteria that function as cell adhesion receptors in metazoan neuronal development. Here, we demonstrate the evolutionary relationships between metazoan and bacterial Teneurins. We use cryogenic electron microscopy and bioinformatic analysis to show that bacterial Teneurins harbour a toxic protein in a proteinaceous shell. They are rare but widely distributed across bacterial taxa and are predominantly seen in species with complex social behaviours, suggesting roles in cell-to-cell interaction. This work confirms that metazoan Teneurins are repurposed bacterial toxins that have evolved to be essential mediators of intercellular communication in all advanced nervous systems. Their acquisition was a key event in the evolution of metazoans.
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Feb 2026
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I06-Nanoscience (XPEEM)
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Weican
Lan
,
Chaocheng
Liu
,
Yajuan
Feng
,
Ruiqi
Liu
,
Yafei
Chu
,
Lu
Cheng
,
Chao
Wang
,
Huijuan
Wang
,
Minghui
Fan
,
Zixun
Zhang
,
Yuran
Niu
,
Jheng-Cyuan
Lin
,
Francesco
Maccherozzi
,
Hengli
Duan
,
Wensheng
Yan
Diamond Proposal Number(s):
[40612]
Abstract: Excitons are primary elementary excitations in solids that present both fundamental interest and technological importance, showing great potential for photospintronic and quantum transduction applications. The emerging coherent collective excitations in two-dimensional antiferromagnetic semiconductors raise prospects for spin-exciton interactions and multifield control schemes. However, realizing the arbitrary manipulation of excitonic quantum states, while preserving the inherent dynamic and response advantages of antiferromagnetic nature remains challenging. Here we achieve bidirectional modulation of the CrSBr exciton energy via interfacial interaction-modified spin-exciton coupling in a CrSBr/Fe3GaTe2 heterostructure. Compared with pristine CrSBr, the photoluminescence peaks in the heterostructure can exhibit blueshift and redshift corresponding to 6.1% and 8.6% of the total bandwidth, respectively. We reveal that the interfacial charge-transfer-driven magnetic coupling in the heterostructure effectively enhances the magnetic anisotropy and the exchange interaction of CrSBr, thereby stabilizing its antiferromagnetic spin configuration, suppressing interlayer electron-hole recombination, and ultimately leading to an anomalous blueshift of the exciton emission. Our findings demonstrate an approach for bidirectionally modulating exciton energy in two-dimensional antiferromagnetic semiconductors, which provides substantial flexibility in device design and offers an avenue for potential wavelength control in quantum information and optoelectronic technologies.
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Feb 2026
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Lewis J.
Williams
,
Jos J. A. G.
Kamps
,
Adrian M. V.
Brânzanic
,
Maria
Lehene
,
Kristoffer J. M.
Lundgren
,
Ulf
Ryde
,
Kuntal
Chatterjee
,
Margaret D.
Doyle
,
Philipp S.
Simon
,
Hiroki
Makita
,
Amy J.
Thompson
,
Aaron S.
Brewster
,
Tiankun
Zhou
,
Marina
Lucic
,
Michael T.
Wilson
,
Pierre
Aller
,
Juan
Sanchez-Weatherby
,
Leland
Gee
,
Sebastian
Dehe
,
Sandra
Mous
,
Junko
Yano
,
Vittal K.
Yachandra
,
Michael A.
Hough
,
Allen M.
Orville
,
Jan F.
Kern
,
Radu L.
Silaghi-Dumitrescu
,
Jonathan A. R.
Worrall
Open Access
Abstract: The use of X-ray structures to determine and interpret the ferryl iron-oxygen bond order in molecular oxygen-activating heme enzymes has, in the past, been controversial. This has mainly stemmed from the susceptibility of ferryl species to X-ray-induced electronic state changes. In this work we establishe using time-resolved serial femtosecond X-ray crystallography (tr-SFX) on a dye-decolourising peroxidase that the ferryl intermediate species (Compounds I and II) captured following in situ mixing of microcrystals with H2O2 have single, rather than the double bond character expected. X-ray emission validated tr-SFX data with quantum refinement, time-dependent-DFT calculations and QM/MM geometry optimizations together support the concept that the single iron-oxygen bond character is not an indication of ferryl reduction or a protonated form (FeIV-OH) but is instead attributed to the existence of accessible excited states possessing ferric-oxyl (FeIII–O•–) character. Such states offer insight into the nature of ferryl heme.
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Feb 2026
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I21-Resonant Inelastic X-ray Scattering (RIXS)
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Zubia
Hasan
,
Grace A.
Pan
,
Harrison
Labollita
,
Austin
Kaczmarek
,
Suk Hyun
Sung
,
Shekhar
Sharma
,
Purnima P.
Balakrishnan
,
Edward
Mercer
,
Vivek
Bhartiya
,
Alpha T.
N'Diaye
,
Zaher
Salman
,
Thomas
Prokscha
,
Andreas
Suter
,
Alexander J.
Grutter
,
Mirian
Garcia-Fernandez
,
Ke-Jin
Zhou
,
Jonathan
Pelliciari
,
Valentina
Bisogni
,
Ismail
El Baggari
,
Darrell G.
Schlom
,
Matthew R.
Barone
,
Charles M.
Brooks
,
Katja C.
Nowack
,
Antia S.
Botana
,
Brendan D.
Faeth
,
Alberto
De La Torre
,
Julia A.
Mundy
Diamond Proposal Number(s):
[34236]
Open Access
Abstract: Geometrically frustrated lattices can display a range of correlated phenomena, ranging from spin frustration and charge order to dispersionless flat bands due to quantum interference. One particularly compelling family of such materials is the half-valence spinel LiB2O4 materials. On the B-site frustrated pyrochlore sublattice, the interplay of correlated metallic behavior and charge frustration leads to a superconducting state in LiTi2O4 and heavy fermion behavior in LiV2O4. To date, however, LiTi2O4 has primarily been understood as a conventional BCS superconductor despite a lattice structure that could host more exotic ground states. Here, we present a multimodal investigation of LiTi2O4, combining ARPES, RIXS, proximate magnetic probes, and ab-initio many-body theoretical calculations. Our data reveals a novel mobile polaronic ground state with spectroscopic signatures that underlie co-dominant electron-phonon coupling and electron-electron correlations also found in the lightly doped cuprates. The cooperation between the two interaction scales distinguishes LiTi2O4 from other superconducting titanates, suggesting an unconventional origin to superconductivity in LiTi2O4. Our work deepens our understanding of the rare interplay of electron-electron correlations and electron-phonon coupling in unconventional superconducting systems. In particular, our work identifies the geometrically frustrated, mixed-valence spinel family as an under-explored platform for discovering unconventional, correlated ground states.
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Jan 2026
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I05-ARPES
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Songyuan
Geng
,
Xin
Wang
,
Risi
Guo
,
Chen
Qiu
,
Fangjie
Chen
,
Qun
Wang
,
Kangjie
Li
,
Peipei
Hao
,
Hanpu
Liang
,
Yang
Huang
,
Yunbo
Wu
,
Shengtao
Cui
,
Zhe
Sun
,
Timur K.
Kim
,
Cephise
Cacho
,
Daniel S.
Dessau
,
Benjamin T.
Zhou
,
Haoxiang
Li
Diamond Proposal Number(s):
[38254]
Open Access
Abstract: Flat electronic bands, where interactions among electrons overwhelm their kinetic energies, hold the promise for exotic correlation physics. The dice lattice has long been theorized as a host of flat bands with intriguing band topology. However, to date, no material has ever been found to host the characteristic flat bands of a dice lattice. Here, using angle-resolved photoemission spectroscopy (ARPES), we discover a dice-lattice flat band at EF in the van der Waals (vdW) electride [YCl]2+: 2e-. In this system, excess valence electrons from Y deconfine from the cation framework to form an interstitial anionic electron lattice that constitutes the dice lattice. Our ARPES measurements unambiguously identify two sets of dice-lattice bands in YCl, including a nearly dispersionless band at the Fermi level. The near-EF electronic structure observed in ARPES, which consists of the flat bands and other dispersive band features, find excellent agreement with first-principles calculations and is well captured by a simple dice-lattice model. Our findings thus end the long quest of a real dice flat band material and establish vdW electride YCl as a prototype of dice metals. Our results further demonstrate the anionic electron lattice as a novel scheme for realizing lattice geometries and electronic structures rare to find in conventional crystalline systems.
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Jan 2026
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I04-Macromolecular Crystallography
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Rachel L.
Palte
,
Mihir
Mandal
,
Justyna
Sikorska
,
Artjohn B.
Villafania
,
Meredith M.
Rickard
,
Robert J.
Bauer
,
Alexei V.
Buevich
,
Xiaomei
Chai
,
Jiafang
He
,
Zahid
Hussain
,
Markus
Koglin
,
Hannah B.
Macdonald
,
My S.
Mansueto
,
Klaus
Maskos
,
Joey L.
Methot
,
Jaclyn
Robustelli
,
Aileen
Soriano
,
Marcel J.
Tauchert
,
Sriram
Tyagarajan
,
Minjia
Zhang
,
Daniel J.
Klein
,
Jacqueline D.
Hicks
,
David G.
Mclaren
,
Sandra B.
Gabelli
,
Daniel F.
Wyss
Diamond Proposal Number(s):
[35460]
Open Access
Abstract: WRN helicase is an established synthetic lethal target for inhibition in the treatment of microsatellite instability-high (MSI-H) and mismatch repair deficient (MMRd) cancers. The identification of helicase inhibitors is challenging as high-throughput biochemical screening campaigns typically return few validated hits that are often inactive in cell-based assays. Herein, we highlight the power of non-covalent fragment-based lead discovery in locating new druggable allosteric sites on WRN, enabling us to bypass the challenging behavior of WRN during high-throughput screening hampering hit identification. During the fragment optimization process, structures of WRN with key prioritized fragments reveal multiple conformations of WRN with significant domain rotations up to 180°, including a WRN conformation not previously described. Rooted in a combination of biochemical, biophysical, and structural approaches, we present the detailed analyses of optimized chemical matter evolved from screening hits and the unique ability of WRN to accommodate diverse conformations as detailed by structural characterization.
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Jan 2026
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I03-Macromolecular Crystallography
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Daniel A.
Bonsor
,
Lorenzo I.
Finci
,
Jacob R.
Potter
,
Lucy C.
Young
,
Vanessa E.
Wall
,
Ruby
Goldstein De Salazar
,
Katie R.
Geis
,
Tyler
Stephens
,
Joseph
Finney
,
Dwight V.
Nissley
,
Frank
Mccormick
,
Dhirendra
Simanshu
Diamond Proposal Number(s):
[34315]
Open Access
Abstract: RAF activation is essential for MAPK signaling and is mediated by RAS binding and the dephosphorylation of a conserved phosphoserine by the SHOC2–RAS–PP1C complex. MRAS forms a high-affinity SHOC2–MRAS–PP1C (SMP) complex, while canonical RAS isoforms (KRAS, HRAS, NRAS) form analogous but lower-affinity assemblies. Yet, cancers driven by oncogenic KRAS, HRAS, or NRAS remain strongly SHOC2-dependent, suggesting that these weaker complexes contribute to tumorigenesis. To elucidate how canonical RAS proteins form lower-affinity ternary complexes, the cryo-EM structure of the SHOC2–KRAS–PP1C (SKP) complex stabilized by Noonan syndrome mutations is described. The SKP architecture is similar to the SMP complex but forms fewer contacts and buries less surface area due to the absence of MRAS-specific structural features in KRAS that enhance complex stability. RAS inhibitors MRTX1133 and RMC-6236 alter Switch-I/II conformations, thereby blocking SKP assembly more effectively than they disrupt preformed complexes. These RAS inhibitors do not affect SMP formation because they do not bind MRAS. Since MRAS is upregulated in resistance to KRAS inhibition, we characterize a MRAS mutant capable of binding MRTX1133. This MRAS mutant can form an SMP complex, but MRTX1133 blocks its assembly, demonstrating the feasibility of dual SKP and SMP targeting. Overall, our findings define isoform-specific differences in SHOC2–RAS–PP1C complex formation and support a strategy to prevent both SKP and SMP assemblies to overcome resistance in RAS-driven cancers.
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Jan 2026
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I19-Small Molecule Single Crystal Diffraction
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Diamond Proposal Number(s):
[30280]
Open Access
Abstract: Crystalline solvates, including hydrates, hold untapped potential in pharmaceutical development, yet their exploitation remains minimal due to the difficult and laborious task of unequivocally establishing their physical stabilities. We introduce Controlled Solvent-Activity Liquid-Assisted Grinding (CSA-LAG), a mechanochemical protocol that offers solvate phase boundary elucidation by varying the activity of a chosen solvent in defined binary/ternary mixtures and analysing the equilibrated resulting solid form. Using small API amounts, CSA-LAG reaches equilibrium within minutes and yields critical solvent activities that delimit neat, hydrated, solvated and competing-solvate domains. The method uses mixtures of known thermodynamic activities, requires far less material and time than traditional slurries and affords high reproducibility. Applied to four pharmaceutical compounds, CSA-LAG reproduces slurry boundaries and quantifies activity thresholds for single, stepwise and competitive solvations. Defining these boundaries enables rational form selection and process design either by avoiding or targeting solvates, whilst turning a month-scale empirical screening into a rapid, thermodynamically guided workflow.
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Jan 2026
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Open Access
Abstract: Fragment-based Drug Discovery (FBDD) is a proven methodology for the discovery of new therapeutics. After the identification of small molecular fragments, subsequent steps are guided by the “Design, Make, Test” (DMT) cycle. During the “Design” phase, chemical modifications are proposed that generate Structure-Activity Relationship information, improve interaction profiles and physicochemical properties. In the “Make” phase, designs are synthesised into viable compounds, with an emphasis on feasibility, scalability and the incorporation of novel chemistries enabling broad chemical space sampling. Finally, the “Test” phase evaluates these compounds through a series of assays, identifying binders and enabling Structure-Activity Relationship models that guide subsequent designs. Within DMT cycles, fragment progression – the process of converting initial hits into more potent follow-up lead compounds – is an essential component, but has many challenges associated with it. Here, we review such challenges along with recent developments designed to mitigate them.
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Jan 2026
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I05-ARPES
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Gabriele
Domaine
,
Moritz M.
Hirschmann
,
Kirill
Parshukov
,
Mihir
Date
,
Holger L.
Meyerheim
,
Matthew D.
Watson
,
Katayoon
Mohseni
,
Sydney K. Y.
Dufresne
,
Shigemi
Terakawa
,
Marcin
Rosmus
,
Natalia
Olszowska
,
Stuart S. P.
Parkin
,
Andreas P.
Schnyder
,
Niels B. M.
Schroeter
Diamond Proposal Number(s):
[39232]
Open Access
Abstract: Kramers nodal lines are doubly degenerate band crossings in achiral non-centrosymmetric crystals, arising from spin-orbit coupling and connecting time-reversal invariant momenta. When intersecting the Fermi level, they generate exotic three-dimensional Fermi surfaces, in some cases described by two-dimensional massless Dirac fermions, enabling enhanced graphene-like physics such as quantized optical conductivity and large anomalous Hall effects. However, no experimental realization of such materials has been reported. Here, we identify Kramers nodal line metals beyond the case of Fermi surfaces enclosing a single time-reversal invariant momentum. Using angle-resolved photoemission spectroscopy and first-principles calculations, we show that 3R-TaS2 and 3R-NbS2 host open Octdong and Spindle-torus Fermi surfaces, respectively. We observe a filling-controlled transition between these configurations and evidence of size quantization in 3R-TaS2 inclusions within 2H-TaS2. We further predict a strain- or pressure-driven transition to a conventional metal. Our results establish 3R transition-metal dichalcogenides as a tunable platform for Kramers nodal line physics.
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Dec 2025
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