Article
Physics, Multidisciplinary
Xiao Hu, Daniel M. Pajerowski, Depei Zhang, Andrey A. Podlesnyak, Yiming Qiu, Qing Huang, Haidong Zhou, Israel Klich, Alexander Kolesnikov, Matthew B. Stone, Seung-Hun Lee
Summary: Sr2CuTe0.5W0.5O6 is a square-lattice magnet transitioning from a gapless disorder-induced spin liquid to a new quantum state below 1.7K, exhibiting weak frozen moment and low energy dynamic susceptibility. Surprisingly, the linear relationship between low energy dynamic susceptibility and energy is observed in this highly fluctuating quantum system.
PHYSICAL REVIEW LETTERS
(2021)
Article
Multidisciplinary Sciences
Craig J. Markin, Daniel A. Mokhtari, Siyuan Du, Tzanko Doukov, Fanny Sunden, Jordan A. Cook, Polly M. Fordyce, Daniel Herschlag
Summary: Using high-throughput microfluidic enzyme kinetics, the impacts of single site mutations on the alkaline phosphatase PafA's affinity for two transition state analogs were measured. Active site and active-site-contacting residues had similar effects on catalysis and analog binding, while distal residues that reduced catalysis had little impact on binding and some even increased affinity. A model suggests that distal mutations alter the enzyme's conformation, accommodating larger analogs. These findings indicate the importance of both active site and distal residues in enzyme engineering.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2023)
Article
Materials Science, Multidisciplinary
Zheng Yan, Zheng Zhou, Olav F. Syljuasen, Junhao Zhang, Tianzhong Yuan, Jie Lou, Yan Chen
Summary: The quantum dimer model is a low-energy effective model for many magnetic systems that are candidates for quantum spin liquids, described by gauge field theory with local constraints. The controversy surrounding the phase diagrams of quantum dimer models, particularly on a square lattice, stems from whether the mixed state exists due to these constraints. This paper provides strong evidence, obtained through a sweeping cluster quantum Monte Carlo method, to show that the ground state belongs to the mixed phase in a vast parameter region.
Article
Chemistry, Physical
Hai L. Feng, Chang-Jong Kang, Pascal Manuel, Fabio Orlandi, Yu Su, Jie Chen, Yoshihiro Tsujimoto, Joke Hadermann, Gabriel Kotliar, Kazunari Yamaura, Emma E. McCabe, Martha Greenblatt
Summary: Pb2NiOsO6 is a metallic and antiferromagnetic oxide that shows a single transition at low temperatures, with three-dimensional connectivity. Neutron powder diffraction and first-principles calculation studies indicate that both Ni and Os moments are ordered below the transition temperature, breaking inversion symmetry. This unusual loss of inversion symmetry in metallic systems makes the 3d-Sd double-perovskite oxides a new class of noncentrosymmetric antiferromagnetic metallic oxides.
CHEMISTRY OF MATERIALS
(2021)
Article
Chemistry, Multidisciplinary
Takuo Minato, Daniel Salley, Noritaka Mizuno, Kazuya Yamaguchi, Leroy Cronin, Kosuke Suzuki
Summary: An efficient stepwise synthesis method was developed to discover new heteromultinuclear metal clusters using a robotic workflow, resulting in the discovery of novel nonanuclear tetrametallic oxo clusters with single-molecule magnet properties. These clusters showed higher energy barriers for magnetization reversal compared to the parent cluster, demonstrating the potential for unique properties in designed multistep reactions.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Materials Science, Multidisciplinary
Zheng Zhu, D. N. Sheng, Ashvin Vishwanath
Summary: We investigate the evolution of Mott insulators in the triangular lattice Hubbard Model for different hole dopings in both strong and intermediate coupling limits. We find that at intermediate coupling, an unusual metallic state emerges with short ranged spin correlations but long ranged spin-chirality order. On the other hand, at strong coupling, the 120 degree magnetic order of the insulating magnet persists and produces hole pockets with a well-defined Fermi surface.
Article
Chemistry, Inorganic & Nuclear
Takuya Kodama, Kenta Uchida, Chihiro Nakasuji, Ryohei Kishi, Yasutaka Kitagawa, Mamoru Tobisu
Summary: An open-shell germylene 1 stabilized by a phenalenyl-based bidentate ligand was synthesized and characterized. The compound 1, with high thermal stability, could be isolated in crystalline form by sublimation at approximately 300 degrees C. Various experimental and theoretical studies showed that the spin of 1 is mainly distributed on the phenalenyl moiety, and it reacts with different molecules to form Ge-E (E = Cl, S, O) bonds at the germanium center. Furthermore, compound 1 showed reactivity as a formal germylyne, allowing for the formation of multiple sigma-bonds on the germanium center, including metal complexation.
INORGANIC CHEMISTRY
(2023)
Article
Materials Science, Multidisciplinary
Zheng Yan, Zi Yang Meng, David A. Huse, Amos Chan
Summary: The study introduces a height-conserving quantum dimer model and obtains the ground-state phase diagram through quantum Monte Carlo simulations, demonstrating fragmentation in certain Krylov subspaces and potential glassy phenomena.
Article
Materials Science, Multidisciplinary
Bin-Bin Chen, Ziyu Chen, Shou-Shu Gong, D. N. Sheng, Wei Li, Andreas Weichselbaum
Summary: In this study, the triangular-lattice Hubbard model is investigated using density matrix renormalization group, and a gapped quantum spin liquid state with long-range spin scalar-chiral correlation is discovered, revealing the spontaneous breaking of time-reversal symmetry.
Article
Chemistry, Organic
Thijs Stuyver, Sason Shaik
Summary: This study explores strategies to resolve entangled reactivity modes, specifically the competition between S(N)2 and E-2 pathways. It demonstrates that an E-2-preference is associated with enhanced resonance stabilization in the TS region, and that TS resonance energy can be selectively tuned through an external electric field or regular substitution. Insights gained enable rationalization of reactivity trends from a large database of competing pathways.
JOURNAL OF ORGANIC CHEMISTRY
(2021)
Article
Multidisciplinary Sciences
Hengjun Cui, Andreas U. Mueller, Marc Leibundgut, Jiawen Tian, Nenad Ban, Eilika Weber-Ban
Summary: This study presents crystal structures of Dop in different functional states, providing insights into the catalytic mechanism of this enzyme. Pupylation and depupylation are reversible protein modification processes mainly acting in members of Actinobacteria.
NATURE COMMUNICATIONS
(2021)
Article
Physics, Multidisciplinary
Jiayu Hu, Xuefeng Zhang, Cong Hu, Jian Sun, Xiaoqun Wang, Hai-Qing Lin, Gang Li
Summary: By analyzing and calculating, we discovered that monolayer Nb3Cl8 is a unique flat band system with short-range interactions. We proposed that it may be a molecular quantum spin liquid, providing a platform to explore its relation with other materials.
COMMUNICATIONS PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
Hong-Chen Jiang
Summary: This study investigates lightly doped Quantum Spin Liquid (QSL) through a large-scale density-matrix renormalization group study of the t-J model, revealing evidence that doping QSL can naturally give rise to d-wave superconductivity. The spin-spin correlations fall exponentially, suggesting a smooth evolution of superconducting pair-pair correlations from the insulating parent state.
NPJ QUANTUM MATERIALS
(2021)
Article
Materials Science, Multidisciplinary
Cheng Peng, Yi-Fan Jiang, Thomas P. Devereaux, Hong-Chen Jiang
Summary: The study focuses on the effects of doping the Kitaev model on the honeycomb lattice, revealing that under light doping, the ground state of the system exhibits dominant quasi-long-range charge-density-wave correlations. In the pairing channel, even-parity superconducting correlation with d-wave-like symmetry is predominant, oscillating in sign with a period equal to that of the spin-density wave and two times the charge-density wave.
NPJ QUANTUM MATERIALS
(2021)
Article
Physics, Multidisciplinary
Yi-Fan Jiang, Hong Yao, Fan Yang
Summary: In this Letter, a new class of variational states for the doped t-J model on the Kagome lattice is proposed and investigated through large-scale variational Monte Carlo simulation. The resulting chiral noncentrosymmetric nematic superconducting state is found to possess a finite Fermi surface for Bogoliubov quasiparticles. The experimental properties of this intriguing pairing state are further studied.
PHYSICAL REVIEW LETTERS
(2021)
Review
Biochemistry & Molecular Biology
Gaspar P. Pinto, Marina Corbella, Andrey O. Demkiv, Shina Caroline Lynn Kamerlin
Summary: This review discusses the impact of physicochemical parameters on enzyme evolution and the advancements in computational enzyme design. Showcase examples are used to emphasize the importance of incorporating evolutionary information in pushing forward enzyme design studies.
TRENDS IN BIOCHEMICAL SCIENCES
(2022)
Book Review
Chemistry, Multidisciplinary
Shina Caroline Lynn Kamerlin
Summary: This article is a review of Arieh Warshel's autobiography, in which he describes his life from childhood to his fascination with understanding the catalytic power of enzymes.
NATURE REVIEWS CHEMISTRY
(2022)
Editorial Material
Biochemistry & Molecular Biology
Shina Caroline Lynn Kamerlin
Editorial Material
Chemistry, Physical
Etienne Derat, Shina Caroline Lynn Kamerlin
JOURNAL OF PHYSICAL CHEMISTRY B
(2022)
Article
Chemistry, Physical
Lakhya J. Mazumder, Farnaz Yashmin, Pankaz K. Sharma
Summary: Density functional calculations have revealed that noble gas dimers can be trapped by cyclo[18]carbon dimers. Weaker attractive interactions hold lighter noble gases such as helium and neon, while stronger attractive interactions form genuine bonds for heavier noble gases like argon and krypton. Energy decomposition analysis shows that dispersion plays a major role in the stabilization energy.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Lakhya Jyoti Mazumder, Rohan Sharma, Farnaz Yashmin, Pankaz Kumar Sharma
Summary: Quantum chemical calculations were used to investigate the bonding and non-covalent interactions between a neutral Be-3 ring and noble gas atoms. The results showed that the binding energies of the noble gas atoms with the Be-3 ring increased with increase in their atomic number, and dispersion played a major role in stabilizing these systems.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2023)
Editorial Material
Biochemistry & Molecular Biology
Shina Caroline Lynn Kamerlin
Editorial Material
Biochemistry & Molecular Biology
Adrian J. Mulholland, Shina Caroline Lynn Kamerlin
Summary: Is there a possibility of scientific collaboration between the UK and EU in the future?
Article
Chemistry, Physical
Rory M. Crean, Joanna S. G. Slusky, Peter M. Kasson, Shina Caroline Lynn Kamerlin
Summary: The simulation datasets of proteins contain information about how non-covalent interactions regulate the conformation and function of proteins. It would be valuable to be able to automatically process these datasets to identify non-covalent interactions associated with specific conformational changes. The Key Interactions Finder (KIF) is an open-source Python package that allows users to identify and rank non-covalent interactions relevant to a conformational change of interest.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Farnaz Yashmin, Lakhya J. Mazumder, Rohan Sharma, Pankaz K. Sharma
Summary: Quantum chemical calculations were performed to analyze the bonding ability of Be3B+ cluster with noble gas atoms. The calculations indicated that heavier noble gas atoms (Ar-Xe) can form stable complexes with this cluster. Bonding analyses revealed the noble gas atoms acted as donor fragments in forming Ng ? Be donor-acceptor bonds. Three noble gas atoms could consecutively bond with the Be atom of the Be3B+ cluster.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2023)
Correction
Chemistry, Multidisciplinary
Marina Corbella, Gaspar P. Pinto, Shina C. L. Kamerlin
NATURE REVIEWS CHEMISTRY
(2023)
Review
Chemistry, Multidisciplinary
Marina Corbella, Gaspar P. Pinto, Shina C. L. Kamerlin
Summary: In the early 2000s, Tawfik proposed the 'New View' on enzyme evolution, emphasizing the role of conformational plasticity in expanding functional diversity. This concept is gaining support as more evidence emerges on the importance of conformational dynamics in enzyme evolution. Over the years, manipulating protein loop dynamics has been shown to be successful in altering protein function. This review focuses on the critical role of flexible loops in regulating enzyme activity and discusses the implications for engineering.
NATURE REVIEWS CHEMISTRY
(2023)
Editorial Material
Biochemistry & Molecular Biology
M. G. Finn, Shina Caroline Lynn Kamerlin
Article
Chemistry, Multidisciplinary
Alessandro Crnjar, Aransa Grinen, Shina C. L. Kamerlin, Cesar A. Ramirez-Sarmiento
Summary: PET is a common plastic in packaging industry and contributes to environmental pollution. IsPETase enzyme has optimal activity at 30-35°C and inserting its unique residues S214/I218 into other PET hydrolases enhances activity and decreases optimal conditions.
ACS ORGANIC & INORGANIC AU
(2023)
Article
Chemistry, Multidisciplinary
Adrian Romero-Rivera, Marina Corbella, Antonietta Parracino, Wayne M. Patrick, Shina Caroline Lynn Kamerlin
Summary: Enzymes have conformational dynamics that play a crucial role in regulating their specificity and evolvability. Different enzymes have different conformational changes, and studying their dynamics can provide insights for engineering their catalytic abilities.