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Open Access
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Conformational ensembles of the human intrinsically disordered proteome
A computational model generates conformational ensembles of 28,058 intrinsically disordered proteins and regions (IDRs) in the human proteome and sheds light on the relationship between sequence, conformational properties and functions of IDRs.
- Giulio Tesei
- , Anna Ida Trolle
- & Kresten Lindorff-Larsen
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Article |
Observing the primary steps of ion solvation in helium droplets
The initial steps of the ion solvation process are observed for the solvation of a single sodium ion in liquid helium, opening possibilities for benchmarking theoretical descriptions of ion solvation.
- Simon H. Albrechtsen
- , Constant A. Schouder
- & Henrik Stapelfeldt
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Article |
Geminal-atom catalysis for cross-coupling
Heterogeneous geminal-atom catalysts, which pair single-atom sites in specific coordination and spatial proximity, offer a new avenue for the sustainable manufacture of fine chemicals.
- Xiao Hai
- , Yang Zheng
- & Jiong Lu
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Article |
Optimality guarantees for crystal structure prediction
An algorithm has been developed that can provably predict the lowest energy structure of crystalline materials using a combination of combinatorial optimization and integer programming.
- Vladimir V. Gusev
- , Duncan Adamson
- & Matthew J. Rosseinsky
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Article
| Open AccessCondensed-phase isomerization through tunnelling gateways
Measurements of isomerization rates of CO isotopologues on an NaCl surface show a nonmonotonic mass dependence that arises from resonantly enhanced cross-barrier coupling, or ‘tunnelling gateways’, which are intrinsic to condensed-phase tunnelling.
- Arnab Choudhury
- , Jessalyn A. DeVine
- & Alec M. Wodtke
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Article |
The first-principles phase diagram of monolayer nanoconfined water
Monolayer water exhibits rich and diverse phase behaviour that is highly sensitive to temperature and the van der Waals pressure acting within the nanochannel.
- Venkat Kapil
- , Christoph Schran
- & Angelos Michaelides
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Matters Arising |
[{Th(C8H8)Cl2}3]2− is stable but not aromatic
- Ben Joseph R. Cuyacot
- & Cina Foroutan-Nejad
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Article
| Open AccessUnbiasing fermionic quantum Monte Carlo with a quantum computer
A hybrid quantum-classical algorithm for solving many-electron problems is developed, enabling the simulation, with the aid of 16 qubits on a quantum processor, of chemical systems with up to 120 orbitals.
- William J. Huggins
- , Bryan A. O’Gorman
- & Joonho Lee
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Article |
Cleaving arene rings for acyclic alkenylnitrile synthesis
Common aromatic rings, such as anilines, arylboronic acids and aryl halides, can be opened up and converted to alkenyl nitriles through carbon–carbon bond cleavage using a copper catalyst.
- Xu Qiu
- , Yueqian Sang
- & Ning Jiao
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Article |
Origins of structural and electronic transitions in disordered silicon
Machine learning models enable atomistic simulations of phase transitions in amorphous silicon, predict electronic fingerprints, and show that the pressure-induced crystallization occurs over three distinct stages.
- Volker L. Deringer
- , Noam Bernstein
- & Stephen R. Elliott
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Article |
Intercepting fleeting cyclic allenes with asymmetric nickel catalysis
Asymmetric nickel catalysis is used to intercept transient cyclic allene intermediates to achieve stereocontrol.
- Michael M. Yamano
- , Andrew V. Kelleghan
- & Neil K. Garg
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Article |
Metal-free directed sp2-C–H borylation
A method for the site-selective C–H borylation of arenes and heteroarenes is described, in which BBr3 acts as both a reagent and a catalyst.
- Jiahang Lv
- , Xiangyang Chen
- & Zhuangzhi Shi
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Letter |
Low-barrier hydrogen bonds in enzyme cooperativity
Structural and biophysical studies reveal that low-barrier hydrogen bonds enable long-range communication between the active sites of multimeric enzymes and synchronise catalysis.
- Shaobo Dai
- , Lisa-Marie Funk
- & Kai Tittmann
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Review Article |
Machine learning for molecular and materials science
Recent progress in machine learning in the chemical sciences and future directions in this field are discussed.
- Keith T. Butler
- , Daniel W. Davies
- & Aron Walsh
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Letter |
The effect of hydration number on the interfacial transport of sodium ions
A sodium ion hydrated with three (rather than one, two, four or five) water molecules diffuses orders of magnitude more quickly than the other ion hydrates owing to the interfacial symmetry mismatch.
- Jinbo Peng
- , Duanyun Cao
- & Ying Jiang
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Letter |
Accelerated discovery of two crystal structure types in a complex inorganic phase field
A computational tool that combines human-like chemical understanding with ab initio methods guides the compositional choice of complex five-component metallic oxides, yielding two new complex crystal structures.
- C. Collins
- , M. S. Dyer
- & M. J. Rosseinsky
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Letter |
Predicting crystal growth via a unified kinetic three-dimensional partition model
A general simulation approach that can replicate, and in theory predict, the growth of a wide range of crystal types, including porous, molecular and ionic crystals, is demonstrated.
- Michael W. Anderson
- , James T. Gebbie-Rayet
- & Julian D. Gale
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Article |
In-crystal reaction cycle of a toluene-bound diiron hydroxylase
Crystal structures and DFT calculations suggest a possible mechanism for diiron enzyme arene hydroxylation.
- Justin F. Acheson
- , Lucas J. Bailey
- & Brian G. Fox
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Letter |
Quantum hydrogen-bond symmetrization in the superconducting hydrogen sulfide system
Ab initio calculations are used to determine the contribution of quantum fluctuations to the crystal structure of the high-pressure superconducting phase of H3S and D3S; the quantum nature of the proton is found to fundamentally change the superconducting phase diagram of H3S.
- Ion Errea
- , Matteo Calandra
- & Francesco Mauri
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Letter |
Peptoid nanosheets exhibit a new secondary-structure motif
Some peptoids—synthetic structural relatives of polypeptides—can assemble into two-dimensional nanometre-scale sheets; simulations and experimental measurements show that these nanosheets contain a motif unique to peptoids, namely zigzag Σ-strands, which interlock and enable the nanosheets to extend in two dimensions only.
- Ranjan V. Mannige
- , Thomas K. Haxton
- & Stephen Whitelam
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Letter |
Self-assembly of hydrogen-bonded two-dimensional quasicrystals
Scanning tunnelling microscopy reveals that molecules of ferrocenecarboxylic acid can self-assemble into quasicrystal monolayers containing highly unusual cyclic hydrogen-bonded pentamers; this molecular framework could form the basis of a large range of supramolecular assemblies.
- Natalie A. Wasio
- , Rebecca C. Quardokus
- & S. Alex Kandel
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Letter |
Metal-free oxidation of aromatic carbon–hydrogen bonds through a reverse-rebound mechanism
Phthaloyl peroxide functions as a selective oxidant of C–H bonds in the transformation of arenes to phenols under mild conditions, in a reaction that is compatible with a wide array of functional groups.
- Changxia Yuan
- , Yong Liang
- & Dionicio Siegel
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Article |
Towards an exact description of electronic wavefunctions in real solids
Recent developments that reduce the computational cost and scaling of wavefunction-based quantum-chemical techniques open the way to the successful application of such techniques to a variety of real-world solids.
- George H. Booth
- , Andreas Grüneis
- & Ali Alavi
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Letter |
Imaging ultrafast molecular dynamics with laser-induced electron diffraction
Molecular structures are imaged with sub-ångström precision and exposure times of a few femtoseconds.
- Cosmin I. Blaga
- , Junliang Xu
- & C. D. Lin
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Letter |
Membrane protein sequestering by ionic protein–lipid interactions
- Geert van den Bogaart
- , Karsten Meyenberg
- & Reinhard Jahn
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Letter |
The crystal structure of an oxygen-tolerant hydrogenase uncovers a novel iron-sulphur centre
- Johannes Fritsch
- , Patrick Scheerer
- & Christian M. T. Spahn
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News & Views |
Self-aware particles
The signature of the self-interactions that a colloid in solution undergoes has been observed. The observation has implications for single-particle studies of soft matter and biological systems. See Letter p.85
- Ulrich F. Keyser
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Letter |
Resonances arising from hydrodynamic memory in Brownian motion
- Thomas Franosch
- , Matthias Grimm
- & Sylvia Jeney
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Letter |
Transforming binding affinities from three dimensions to two with application to cadherin clustering
- Yinghao Wu
- , Jeremie Vendome
- & Barry Honig
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Letter |
Modular and predictable assembly of porous organic molecular crystals
- James T. A. Jones
- , Tom Hasell
- & Andrew I. Cooper
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News & Views |
Water's wafer-thin surface
A combination of vibrational spectroscopy and molecular calculations reveals that only the surface layer of water at the interface with air has a distinctly different structure from the bulk liquid. See Letter p.192
- Pavel Jungwirth
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Letter |
Direct measurement of the quantum wavefunction
- Jeff S. Lundeen
- , Brandon Sutherland
- & Charles Bamber
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Letter |
A current filamentation mechanism for breaking magnetic field lines during reconnection
- H. Che
- , J. F. Drake
- & M. Swisdak
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News |
Artificial hydrogen tests quantum theory
Heavy and light analogues of hydrogen probe the limits of quantum chemistry.
- Philip Ball
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Letter |
X-ray structures of general anaesthetics bound to a pentameric ligand-gated ion channel
The mechanism of action of general anaesthetics is poorly understood, although there is some evidence that their principal protein targets are pentameric ligand-gated ion channels (pLGICs). Here, the X-ray crystal structures of propofol and desflurane bound to a bacterial homologue of the pLGIC family are solved. The structures reveal a common binding site for these two anaesthetics in the upper part of the transmembrane domain of each protomer.
- Hugues Nury
- , Catherine Van Renterghem
- & Pierre-Jean Corringer
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Letter |
Structure and function of an irreversible agonist-β2 adrenoceptor complex
The X-ray crystal structure of the human β2 adrenergic receptor, a G-protein-coupled receptor (GPCR), covalently bound to a small-molecule agonist is solved. Comparison of this structure with structures of this GPCR in an inactive state and in an antibody-stabilized active state reveals how binding events at both the extracellular and intracellular surfaces stabilize the active conformation of the receptor. Molecular dynamics simulations suggest that the agonist-bound active state spontaneously relaxes to an inactive-like state in the absence of a G protein.
- Daniel M. Rosenbaum
- , Cheng Zhang
- & Brian K. Kobilka
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Letter |
Coherent measurements of high-order electronic correlations in quantum wells
The exciton state in semiconductors, where an electron and hole are paired, has been studied extensively, but the properties of exciton states involving three or more charged particles are largely unknown. These authors use a challenging spectroscopy technique to generate and characterize biexcitons, triexcitons and other, unbound, correlations in a gallium arsenide nanostructure. It was previously unknown whether triexcitons, which involve correlations between six particles, can exist at all.
- Daniel B. Turner
- & Keith A. Nelson
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Letter |
Electron localization following attosecond molecular photoionization
Attosecond (10−18 s) laser pulses make it possible to peer into the inner workings of atoms and molecules on the electronic timescale — phenomena in solids have already been investigated in this way. Here, an attosecond pump–probe experiment is reported that investigates the ionization and dissociation of hydrogen molecules, illustrating that attosecond techniques can also help explore the prompt charge redistribution and charge localization that accompany photoexcitation processes in molecular systems.
- G. Sansone
- , F. Kelkensberg
- & M. J. J. Vrakking
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Letter |
Principles of stop-codon reading on the ribosome
Stop codons in messenger RNA define when a protein sequence has been completely synthesized; such codons bind release factors (RFs), which cause the newly made protein to be released. Structures of RFs alone and in combination with the ribosome have been reported, but the energetics of the reaction in the presence of codons had not been determined. Here, molecular dynamics simulations of 14 termination complexes are used to define how termination is achieved and how the RFs distinguish different sequences.
- Johan Sund
- , Martin Andér
- & Johan Åqvist
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Article |
Quantum spin liquid emerging in two-dimensional correlated Dirac fermions
A quantum spin liquid is a hypothetical system of spins (such as those carried by electrons), the orientations of which continue to fluctuate even at absolute zero. Theoretical and experimental evidence for the existence of such states at the microscopic level is elusive, but these authors have modelled correlated electrons arranged on a honeycomb lattice (such as in graphene), and identified the conditions under which a microscopic quantum spin liquid would be realized in two dimensions.
- Z. Y. Meng
- , T. C. Lang
- & A. Muramatsu
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News & Views |
Mind the helical crack
Catastrophic breakage of brittle materials such as ceramics is usually triggered by the rapid spreading of cracks. Computer simulations have now cracked the three-dimensional details of this process.
- Markus J. Buehler
- & Zhiping Xu
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Research Highlights |
Quantum chemistry: Never too cold