Article
Chemistry, Physical
Hang Xiao, Zhengfeng Zhang, Jun Yang
Summary: This study analyzes the average Hamiltonian theory of SPR sequences and reveals the origin of frequency selectivity in recoupling. It demonstrates that frequency selectivity can be easily controlled by the flip angle, leading to either selective or broadband recoupling. The findings shed new light on the design of homonuclear recoupling sequences with arbitrary frequency bandwidths.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Physics, Applied
Mark A. Hughes, Naitik A. Panjwani, Matias Urdampilleta, Kevin P. Homewood, Ben Murdin, J. David Carey
Summary: Erbium implanted silicon as a quantum technology platform is compatible with both telecommunications and integrated circuit processing, with silicon materials at specific concentrations exhibiting long spin-related times. The spin echo decay profile shows strong modulation, primarily due to the super-hyperfine interaction between Er3+ and Si-29 nuclei.
APPLIED PHYSICS LETTERS
(2021)
Article
Chemistry, Physical
Kong Ooi Tan, Robert G. Griffin
Summary: This paper reports the first direct observation of the four-spin solid effect (4SSE) at a specific frequency, and provides a derivation of its effective Hamiltonian, matching conditions, and transition probabilities. The experimental results are consistent with numerical simulations and analytical theory.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Multidisciplinary Sciences
Guoqing Wang, Changhao Li, Hao Tang, Boning Li, Francesca Madonini, Faisal F. Alsallom, Won Kyu Calvin Sun, Pai Peng, Federica Villa, Ju Li, Paola Cappellaro
Summary: Solid-state defects are attractive platforms for quantum sensing and simulation, but changes in density usually result in changes in spin. This study successfully controls the spin concentration while keeping fixed decoherence effects by exploiting charge transport, and characterizes the charge redistribution process using a wide-field imaging system.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2023)
Review
Chemistry, Multidisciplinary
Lixin Liang, Yi Ji, Kuizhi Chen, Pan Gao, Zhenchao Zhao, Guangjin Hou
Summary: This review highlights the importance of ssNMR as a tool for investigating atomic scale structure and dynamics in biological systems, and compares the performances of different recoupling techniques for structural determination and dynamical characterization.
Article
Physics, Multidisciplinary
Wentian Zheng, Ke Bian, Xiakun Chen, Yang Shen, Shichen Zhang, Rainer Stohr, Andrej Denisenko, Jorg Wrachtrup, Sen Yang, Ying Jiang
Summary: An efficient method was developed to engineer the electrostatic environment of near-surface nitrogen vacancy center qubits, increasing their coherence and sensitivity.
Article
Chemistry, Physical
Benedikt Soeldner, Kristof Grohe, Peter Neidig, Jelena Auch, Sebastian Blach, Alexander Klein, Suresh K. Vasa, Lars V. Schaefer, Rasmus Linser
Summary: Understanding macromolecular function, interactions, and stability requires detailed assessment of conformational ensembles. Limited by the qualitative or low abundance of solid-state nuclear magnetic resonance internuclear distance information, accurately elucidating the spatial dynamics of solid proteins at physiological temperatures is challenging. However, this study demonstrates unprecedented access to abundant proton-proton internuclear distances, enabling accurate molecular dynamics simulations and providing atomic-level spatial details of conformational dynamics in various biomolecular systems.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Biochemistry & Molecular Biology
Arnau Bertran, Laura Morbiato, Sara Aquilia, Laura Gabbatore, Marta De Zotti, Christiane R. Timmel, Marilena Di Valentin, Alice M. Bowen
Summary: In this study, we introduce a new photoswitchable spin label that can be used to investigate the orientational effects in pulsed electron paramagnetic resonance dipolar spectroscopy. Furthermore, experiments conducted at temperatures above liquid nitrogen eliminate the need for expensive cryogenic equipment.
Article
Quantum Science & Technology
Qianfan Chen, Ivar Martin, Liang Jiang, Dafei Jin
Summary: A single electron spin qubit on the surface of solid neon can have an ultralong coherence time, making it a promising new spin qubit system. The estimated coherence time on commercially available purified neon can reach 81 seconds.
QUANTUM SCIENCE AND TECHNOLOGY
(2022)
Article
Physics, Multidisciplinary
Jiaming Wang, Weishi Yuan, Philip M. Singer, Rebecca W. Smaha, Wei He, Jiajia Wen, Young S. Lee, Takashi Imai
Summary: The kagome Heisenberg antiferromagnet is a prime candidate for hosting a quantum spin liquid ground state, but the existence of competing states makes theoretical prediction difficult, calling for experimental clues from model materials. Zn-barlowite and herbertsmithite are considered the best realizations of the kagome Heisenberg antiferromagnet known so far, and Cu-63 nuclear quadrupole resonance is used to locally probe the inhomogeneity of delicate quantum ground states affected by disorder.
Article
Physics, Multidisciplinary
J. Cerrillo, S. Oviedo Casado, J. Prior
Summary: Conventional control strategies based on a two-level model for nitrogen-vacancy centers fail in weak bias magnetic fields or strong microwave pulses. A novel control sequence that addresses a hidden Raman configuration with microwave pulses tuned to the zero-field transition shows excellent performance in typical dynamical decoupling sequences. This opens up possibilities for nano-NMR operation in low field environments.
PHYSICAL REVIEW LETTERS
(2021)
Review
Chemistry, Multidisciplinary
Ashlea R. Hughes, Frederic Blanc
Summary: Solid state nuclear magnetic resonance (NMR) spectroscopy plays a significant role in the field of supramolecular chemistry, offering unique insights into the atomic level structure and dynamics of guest molecules adsorbed in solid materials.
Article
Chemistry, Physical
Luis Fabregas-Ibanez, Valerie Mertens, Irina Ritsch, Tona von Hagens, Stefan Stoll, Gunnar Jeschke
Summary: This paper presents an extension to the dipolar pathways model, which is applicable to multi-dimensional dipolar EPR experiments. By studying 4-pulse DEER and TRIER experiments, the authors verify the theoretical predictions and achieve analysis of previously challenging datasets and extraction of distance distributions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Multidisciplinary Sciences
Jun-Feng Wang, Fei-Fei Yan, Qiang Li, Zheng-Hao Liu, Jin-Ming Cui, Zhao-Di Liu, Adam Gali, Jin-Shi Xu, Chuan-Feng Li, Guang-Can Guo
Summary: The authors use anti-Stokes excitation to detect Si vacancy spins in SiC, achieving a threefold improvement in signal contrast, and show promising applications in quantum information processing and quantum sensing.
NATURE COMMUNICATIONS
(2021)
Article
Chemistry, Organic
Ryo Murata, Zhe Wang, Yuki Miyazawa, Ivana Antol, Shigeru Yamago, Manabu Abe
Summary: This study demonstrates the SOMO-HOMO conversion in triplet carbenes embedded in cycloparaphenylene units for the first time. The unique electronic configuration is attributed to the high-lying HOMO from the curved pi-conjugated system and the low-lying SOMO-1 from the small carbene angle. Additionally, planar triplet carbenes like fluorenylidene were also found to exhibit SOMO-HOMO energy-converted electronic configurations.
Article
Chemistry, Physical
Xu Dong, Ling-Yun Qin, Zhou Gong, Sanbo Qin, Huan-Xiang Zhou, Chun Tang
Summary: Nonspecific binding of crowder proteins with functional proteins is common in vivo, with bovine serum albumin weakly but preferentially interacting with the histidine carrier protein (HPr). This competition with HPr's specific partner protein, EIN, decreases the binding affinity and accelerates dissociation of the native complex, while Ficoll-70 stabilizes the complex and slows dissociation. Atomistic modeling of macromolecular crowding rationalizes the experimental data and provides insights into protein-crowder interactions.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Physical
Konstantinos Mazarakos, Huan-Xiang Zhou
Summary: In this study, a mean-field theoretical model and molecular dynamics simulations are used to demonstrate that the multiphase organization of multi-component condensates undergoes a second phase transition, driven by the difference in attraction strengths between different components. The phase transitions are observed by decreasing the temperature, leading to condensate separation from the bulk phase and component demixing within the condensates. Molecular dynamics simulations of model mixtures verify the existence of a critical temperature for demixing and predicted binodals.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Divya Kota, Huan-Xiang Zhou
Summary: This study found that macromolecular regulators have effects on the material properties of biomolecular condensates, including phase equilibrium, interfacial tension, viscoelasticity, fusion speed, etc. These results illustrate the opportunities for tuning material properties.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Biochemistry & Molecular Biology
Matthew MacAinsh, Huan-Xiang Zhou
Summary: Tau, an intrinsically disordered protein, binds to both microtubules and acidic membranes. This study used molecular dynamics simulations to investigate the dynamic binding of Tau to an acidic membrane. The simulations validated the interaction between amphipathic helices in Tau and the membrane, and showed similarities and differences in residue contacts between Tau and microtubules. This mimicry facilitates both the anchoring of microtubules to membranes and the transfer of Tau from membranes to microtubules.
Article
Microbiology
Francesca G. Tomasi, Jessica T. P. Schweber, Satoshi Kimura, Junhao Zhu, Laura A. T. Cleghorn, Susan H. Davis, Simon R. Green, Matthew K. Waldor, Eric J. Rubin
Summary: Peptidyl tRNA hydrolase (Pth) is essential for bacterial growth and contributes to the recycling of translation machinery. This study used a novel sequencing-based strategy called Cu-tRNAseq to investigate the physiological role of Pth in Mycobacterium tuberculosis (Mtb). The results showed that Pth is crucial for the turnover of peptidyl prolyl-tRNA and reducing its levels made Mtb more vulnerable to tRNA synthetase inhibitors and macrolides. These findings highlight the potential of targeting Pth as a new therapeutic approach for tuberculosis.
Article
Chemistry, Physical
Huan-Xiang Zhou
Summary: This article introduces an approach for estimating the lower and upper bounds of sample data using O(N) operations. The approach calculates the mean values of the smallest and largest x values in N-point samples and fits them as functions of N to obtain the estimates for the bounds. Application to synthetic data demonstrates the accuracy and reliability of this approach.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Souvik Dey, Huan-Xiang Zhou
Summary: This study used molecular dynamics simulations to investigate the regulation of the IDP N-WASP, finding that intramolecular interactions keep N-WASP in an autoinhibited state and PIP2 binding can activate it by freeing the acidic motif, which interacts with Arp2/3 to initiate actin polymerization. Competition exists between PIP2 and the acidic motif for binding to the basic region. Even at a 30% PIP2 level in the membrane, the acidic motif only contacts the basic region in 8.5% of the population.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Microbiology
Joanne M. O'Hara, Shoko Wakabayashi, Noman Siddiqi, Elaine Cheung, Gregory H. Babunovic, Claudette M. Thompson, Ying-Jie Lu, Eric J. Rubin, Richard Malley, Fan Zhang
Summary: Tuberculosis (TB) remains a leading cause of morbidity and mortality worldwide. We evaluate a novel vaccine which induces a broad immune response to Mycobacterium tuberculosis. This vaccine significantly reduces bacterial loads in the lungs and spleens to the same extent as BCG and enhances BCG-mediated protection, especially in the lungs, making it a promising TB vaccine candidate.
Article
Multidisciplinary Sciences
Johansen B. Amin, Miaomiao He, Ramesh Prasad, Xiaoling Leng, Huan-Xiang Zhou, Lonnie P. Wollmuth
Summary: NMDA receptors have two gates that are regulated by distinct subunits, with one gate mainly regulating single channel events and the other gate mainly regulating entry and exit from clusters. The unique kinetics of NMDARs contribute to their role in synaptic signaling, with clusters of rapid opening and closing separated by long silent periods.
NATURE COMMUNICATIONS
(2023)
Article
Biology
Sean T. Smrt, Cristian A. Escobar, Souvik Dey, Timothy A. Cross, Huan-Xiang Zhou
Summary: Mtb infects a quarter of the worldwide population and the rising drug resistance makes it urgent to better understand Mtb cell division. The study reveals that the transmembrane protein FtsQ may serve as a membrane anchor of the Mtb Z-ring, and its disordered cytoplasmic region interacts with multiple partners, indicating its potential role in cell division and as a drug target.
COMMUNICATIONS BIOLOGY
(2023)
Editorial Material
Obstetrics & Gynecology
Kamran Abbasi, Parveen Ali, Virginia Barbour, Kirsten Bibbins-Domingo, Marcel G. M. Olde Rikkert, Richard Horton, Robert Mash, Carlos Monteiro, Elena N. N. Naumova, Eric J. J. Rubin, Peush Sahni, James Tumwine, Paul Yonga, Chris Zielinski, Arun Mitra, Tilman Ruff, Andy Haines, Ira Helfand
ACTA OBSTETRICIA ET GYNECOLOGICA SCANDINAVICA
(2023)
Editorial Material
Allergy
Kamran Abbasi, Parveen Ali, Virginia Barbour, Kirsten Bibbins-Domingo, Marcel G. M. Olde Rikkert, Andy Haines, Ira Helfand, Richard Horton, Bob Mash, Arun Mitra, Carlos Monteiro, Elena N. N. Naumova, Eric J. J. Rubin, Tilman Ruff, Peush Sahni, James Tumwine, Paul Yonga, Chris Zielinski
Editorial Material
Health Care Sciences & Services
Kamran Abbasi, Parveen Ali, Virginia Barbour, Kirsten Bibbins-Domingo, Marcel G. M. Olde Rikkert, Richard Horton, Robert Mash, Carlos Monteiro, Elena N. Naumova, Eric J. Rubin, Peush Sahni, James Tumwine, Paul Yonga, Chris Zielinski, Arun Mitra, Tilman Ruff, Andy Haines, Ira Helfand
INTERNATIONAL JOURNAL OF HEALTH POLICY AND MANAGEMENT
(2023)
Article
Chemistry, Physical
Beibei Zhao, Jianqiang Feng, Lu Yu, Zhongqiu Xing, Bin Chen, Aokun Liu, Fulu Liu, Fengming Shi, Yue Zhao, Changlin Tian, Binju Wang, Xiaoqiang Huang
Summary: This study developed a biocatalytic scheme based on direct visible-light excitation of flavoprotein, which enables stereocontrolled intermolecular radical hydroarylation of alkenes by repurposing ene-reductases. Experiments and simulations demonstrated the feasibility of this method and provided an explanation for the enantioselectivity in the reaction.
Article
Biology
Guodong Hu, Huan-Xiang Zhou
Summary: The SAM/SAH riboswitch binds SAM and SAH with similar affinities. Molecular dynamics simulations reveal the role of Mg2+ ions in stabilizing the RNA structure, widening the groove for ligand entry, and facilitating ribosome binding. Mg2+ plays vital roles in the function of the SAM/SAH riboswitch.
COMMUNICATIONS BIOLOGY
(2023)
Article
Biochemistry & Molecular Biology
Ankita Chadda, Alexander G. Kozlov, Binh Nguyen, Timothy M. Lohman, Eric A. Galburt
Summary: In this study, it was found that the DNA damage response in Mycobacterium tuberculosis differs from well-studied model bacteria. The DNA repair helicase UvrD1 in Mtb is activated through a redox-dependent process and is closely associated with the homo-dimeric Ku protein. Additionally, Ku protein is shown to stimulate the helicase activity of UvrD1.
JOURNAL OF MOLECULAR BIOLOGY
(2024)
