Article
Biochemistry & Molecular Biology
Tammy Shim, Jody Pacalon, Won-Cheol Kim, Xiaojing Cong, Jeremie Topin, Jerome Golebiowski, Cheil Moon
Summary: Mammals recognize chemicals in the air via G protein-coupled odorant receptors (ORs). In addition to their orthosteric binding site, the third extracellular loop (ECL3) of these receptors contributes to ligand recognition and receptor activation.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Chemistry, Inorganic & Nuclear
Om Prakash, Linnea Lindh, Nidhi Kaul, Nils W. Rosemann, Iria Bolano Losada, Catherine Johnson, Pavel Chabera, Aleksandra Ilic, Jesper Schwarz, Arvind Kumar Gupta, Jens Uhlig, Tore Ericsson, Lennart Haggstrom, Ping Huang, Jesper Bendix, Daniel Strand, Arkady Yartsev, Reiner Lomoth, Petter Persson, Kenneth Warnmark
Summary: Fe(III) complexes with N-heterocyclic carbene (NHC) ligands, which have long-lived luminescent charge-transfer excited states, can be used as photosensitizers for charge separation reactions. Three new hexa-NHC complexes were synthesized and characterized, showing favorable properties in their excited states even with modifications in the ligand framework, demonstrating the robustness of the scorpionate motif.
INORGANIC CHEMISTRY
(2022)
Article
Biochemistry & Molecular Biology
Pedro M. G. Silva, Pedro F. F. Pinheiro, Sergio P. Camoes, Ana P. C. Ribeiro, Luisa M. D. R. S. Martins, Joana P. G. Miranda, Goncalo C. Justino
Summary: The growing worldwide cancer incidence and multidrug cancer resistance require the identification of new leads for cancer management. This study investigated two C-scorpionate complexes as potential scaffolds for anticancer drug development, with one complex showing significant cytotoxicity and cell migration inhibitory activity against HCT116 cells.
Article
Chemistry, Physical
Linlin Yang, Shuoqi Zhang, Guixiang Zeng
Summary: The mechanistic study on the 1,3,2-diazaphospholene-catalyzed reduction reaction revealed that different pathways occur when HBpin or AB is employed as the reductant. The key role of boron enolate in the reductive IC rearrangement reaction was highlighted in preventing enol-keto tautomerism.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Geosciences, Multidisciplinary
Chao Xu, Chao You
Summary: The study reveals that levoglucosan concentration in the mid-troposphere over the Third Pole is significantly lower than neighboring densely-populated Asian regions, indicating that the Third Pole still has relatively pristine atmospheric conditions and is one of the cleanest remote regions on Earth.
GEOSCIENCE FRONTIERS
(2021)
Article
Chemistry, Multidisciplinary
Jacob R. Prat, Ryan C. Cammarota, Brendan J. Graziano, James T. Moore, Connie C. Lu
Summary: A nickel-boron complex and its derivatives with unique bonding structure have been synthesized, demonstrating stable nickel coordination and low thermodynamic hydricity. The flexible topology of the boron metalloligand provides favorable hydrogen binding affinity and strong hydride donicity, at the expense of high H 2 basicity during deprotonation to form the hydride.
CHEMICAL COMMUNICATIONS
(2022)
Article
Biochemistry & Molecular Biology
Toby Doyle, Eva Jimenez-Guri, Will L. S. Hawkes, Richard Massy, Federica Mantica, Jon Permanyer, Luca Cozzuto, Toni Hermoso Pulido, Tobias Baril, Alex Hayward, Manuel Irimia, Jason W. Chapman, Chris Bass, Karl R. Wotton
Summary: In this study, the researchers assembled a high-quality draft genome of the marmalade hoverfly and compared the transcriptomes of actively migrating and non-migratory hoverflies. The results revealed a set of genes with strong differential expression in metabolism, muscle structure and function, hormonal regulation, immunity, and other aspects related to migration. These features of the migrant phenotype have evolved through the integration and modification of various genetic pathways.
Article
Operations Research & Management Science
Yong-Hua Li, Fu-Yu Zhao, Yue-Hua Gao, Peng-Peng Zhi
Summary: This paper proposes a method of importance analysis using multi-valued decision diagrams and logical partial derivative to address the high severity and failure rates of the parts connected by the lower arm rod and the underframe of the electric multiple unit pantograph. The mathematical model for each importance is established, and the influence of component state on system state is determined.
ANNALS OF OPERATIONS RESEARCH
(2022)
Article
Dermatology
I Rossoni, D. Gauci, A. Gauci Farrugia, V Padovese
Summary: This study assesses the prevalence of STIs, sexual health, and sexual violence among third country nationals attending a sexual health clinic in Malta. The results highlight the intersection between migration, sexual health, and SGBV, calling for further research, training, and awareness-raising among healthcare providers and migrants.
JOURNAL OF THE EUROPEAN ACADEMY OF DERMATOLOGY AND VENEREOLOGY
(2022)
Article
Nanoscience & Nanotechnology
Min-Hsuan Fang, Shiuan-Yau Wu, Yu-Hsiang Chang, Manmath Narwane, Bo-Hao Chen, Wei-Ling Liu, Darwin Kurniawan, Wei-Hung Chiang, Chia-Her Lin, Yu-Chun Chuang, I-Jui Hsu, Hsin-Tsung Chen, Tsai-Te Lu
Summary: The study explored the use of ZIF67-derived fcc-Co@porous carbon nano/microparticles as a catalyst for the hydrolytic dehydrogenation of ammonia borane, with insights into the reaction mechanism provided by kinetic and computational studies. Experimental evidence supported Co-mediated activation of AB and formation of a Co-H intermediate, suggesting potential applications in the generation of H-2(g) for various purposes, including the treatment of inflammatory diseases, with further investigations warranted.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Multidisciplinary Sciences
Hee-Kyung Park, Lan Phuong Nguyen, Thai Uy Nguyen, Minyeong Cho, Huong Thi Nguyen, Sunghoon Hurh, Hong-Rae Kim, Jae Young Seong, Cheol Soon Lee, Byung-Joo Ham, Jong-Ik Hwang
Summary: CXCL12 is an essential chemokine for organ development and homeostasis, and its receptor CXCR4 is widely expressed on target cells. Multiple splice variants of CXCR4 have been identified, and these variants have different expression patterns and cellular functions. The variants may also interact with each other during cellular responses to CXCL12. Therefore, further investigation of the functional roles of CXCR4 variants could contribute to the development of novel drug interventions.
Article
Environmental Sciences
Anamaria Bukvic, Steven Barnett
Summary: The study found that urban residents in coastal areas have a certain inclination towards relocation due to flooding, and the decision is influenced by factors such as age, race, place attachment, problem-solving capacity, and flood-related household and community concerns.
JOURNAL OF ENVIRONMENTAL MANAGEMENT
(2023)
Article
Chemistry, Multidisciplinary
Qin Zhu, Shuoqi Zhang, Jing Ma, Jun Zhu, Shuhua Li, Guixiang Zeng
Summary: The transfer hydrogenation of azobenzene with ammonia borane mediated by pincer bismuth complex 1 was studied using density functional theory calculations. The study revealed an unusual metal-ligand cooperation mechanism involving the saturation/regeneration of the C=N functional group on the pincer ligand. The reaction proceeds through the hydrogenation of the C=N bond, followed by the conversion of 3(CN) to a Bi-H intermediate, and eventually results in the production of N,N'-diphenylhydrazine and regeneration of the catalyst. The substitution of the phenyl group with a tert-butyl group on the pincer ligand improves the catalyst's performance.
CHEMISTRY-AN ASIAN JOURNAL
(2023)
Article
Materials Science, Multidisciplinary
Kang-Jia Wang
Summary: The optical solitons of the generalized third-order nonlinear Schrodinger's equation were investigated using a new one-step method called the direct mapping method. Four sets of soliton solutions were constructed in one step, proving the simplicity and effectiveness of the proposed method. This study is expected to inspire new approaches to the study of partial differential equations in physics.
RESULTS IN PHYSICS
(2022)
Article
Chemistry, Inorganic & Nuclear
Kira E. Vostrikova, Taisiya S. Sukhikh, Alexander N. Lavrov
Summary: Three Eu3+ complexes with predictable coordination modes have been obtained and studied. The magnetic properties of these complexes can be described using a simple Van Vleck formula. The stereochemical analysis of the coordination environment shows that these complexes can be used as diamagnetic model systems to study the crystal field effects.
Article
Chemistry, Applied
Akinobu Matsuzawa, Jeremy N. Harvey, Fahmi Himo
Summary: This review highlights the importance of computational studies in realizing that bimetallic complexes are the active catalytic species in some reactions, rather than monometallic complexes as previously assumed. The combination of experimental observations and computation of metal precursor speciation is a powerful tool in predicting the presence of bimetallic intermediates or transition states.
TOPICS IN CATALYSIS
(2022)
Article
Chemistry, Medicinal
Francesc Sabanes Zariquiey, Edgar Jacoby, Ann Vos, Herman W. T. van Vlijmen, Gary Tresadern, Jeremy Harvey
Summary: The combination of mixed-solvent molecular dynamics (MD) and time-structure independent component analysis (TICA) was applied to four retrospective case studies, and the results were compared with previous experimental and computational findings. It was found that the successful identification of cryptic pockets depends on the system and the cosolvent probes. The conformational state of the targets plays a critical role in docking studies with the parent ligands, which has implications for virtual screening applications.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2022)
Article
Chemistry, Inorganic & Nuclear
Matthew Molloy, Alexander F. R. Kilpatrick, Nikolaos Tsoureas, F. Geoffrey N. Cloke
Summary: The reaction of the syn-bimetallic complex with different alkenes results in the formation of products containing organic ligands with specific conformations, where Ti-H(Pr-i) agostic interaction plays a critical role in the reaction mechanism.
Article
Chemistry, Multidisciplinary
Pablo Ramos-Sanchez, Jeremy N. Harvey, Jose A. Gamez
Summary: A novel algorithm is proposed to explore the chemical space by generating reaction networks using heuristics based on chemical theory. The algorithm improves performance by considering only transformations that break two chemical bonds and form two new ones. It estimates energy barriers using quantum chemical calculations and can also identify missed species during the previous step to further define the reaction network. The algorithm has successfully identified the most important reaction pathways in five different chemical reactions.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2023)
Article
Chemistry, Physical
Andrea Daru, Carlos Martin-Fernandez, Jeremy N. Harvey
Summary: This article presents a mechanistic investigation of the iron-catalyzed Kumada reaction involving clusters as active species. It suggests that 11- and 13-coordinated clusters are fundamental for initiating the reaction, and proposes a classic initiation step.
Article
Chemistry, Inorganic & Nuclear
Nikolaos Tsoureas, Thayalan Rajeshkumar, Oliver P. E. Townrow, Laurent Maron, Richard A. Layfield
Summary: Cyclobutadienyl complexes of the f-elements are a new and poorly understood class of organometallic compounds. In this study, we investigated the cyclobutadienyl transfer reactions towards thorium(IV) and uranium(IV) tetrachlorides, and observed the formation of half-sandwich complexes. Computational analysis of the reaction mechanism revealed the activation of C-H bonds across the actinide center.
INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Physical
Tamara Rinkovec, Demian Kalebic, Mark Van der Auweraer, Wim Dehaen, Jeremy N. Harvey, Steven De Feyter
Summary: In this study, the effect of concentration on the self-assembled molecular network formation process was investigated using scanning tunneling microscopy. Isophthalic acids were chosen as a model system, and the adsorption behavior was evaluated at the nanoscale. The results showed the existence of a critical concentration for self-assembly, with the molecular structure having a significant impact on this threshold value. Furthermore, highly cooperative behavior was observed at the liquid/solid interface, providing a rare example of quantitative measurement of cooperative phenomena.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Biochemistry & Molecular Biology
Anastasia V. Lilina, Simon Leekens, Hani M. Hashim, Pieter-Jan Vermeire, Jeremy N. Harvey, Sergei V. Strelkov
Summary: Intermediate filaments (IFs) are essential components of the metazoan cytoskeleton, but their molecular architecture and assembly process are not fully understood. This study investigated the structure and stability of human vimentin, a model IF protein, and found that different regions of the protein have varying stability. These findings contribute to a better understanding of the molecular mechanisms driving IF assembly.
Article
Chemistry, Physical
Tolga Yaman, Jeremy N. N. Harvey
Summary: Novel density functional theory (DFT) calculations were performed to investigate the mechanism of a base-free Suzuki-Miyaura cross-coupling reaction with phosphine ligands. The results are consistent with experimental findings and suggest a mechanism involving recycling of the arylboronic acid moiety. Our calculations focus on the transmetalation and reductive elimination steps.
CATALYSIS SCIENCE & TECHNOLOGY
(2023)
Article
Chemistry, Physical
Rachel L. McLaren, Rosenildo C. da Costa, Anna C. Booth, David J. Morgan, Christian J. Laycock, Michael E. A. Warwick, Gareth R. Owen
Summary: The preparation of oleophobic materials coated with a composite based on a multi-layer graphitic scaffolding is reported. These materials demonstrate efficient oil/water separations and reusability, making them promising candidates for applications such as aircraft propellant tanks and oil-spill removal.
MOLECULAR SYSTEMS DESIGN & ENGINEERING
(2023)
Article
Chemistry, Inorganic & Nuclear
Ramaraj Ayyappan, Uttam Kumar Das, Issam Abdalghani, Rosenildo C. Da Costa, Graham J. Tizzard, Simon J. Coles, Gareth R. Owen
Summary: The reaction between 6-DiPPon and [RuCl2(p-cymene)]2 resulted in the formation of two complexes with different ligands, the ratio of which can be controlled by the solvent used. In the presence of AgOTf and Na[BArF24], two other complexes were formed. The properties and reaction mechanisms of these new ligands and complexes have important implications for catalyst activity and applications.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Physical
Maarten Konings, Jeremy N. Harvey, Jeïrome Loreau
Summary: In this work, Gaussian process regression machine learning representations of the three lowest coupled 2A' adiabatic electronic potential energy surfaces of the ArH2+ reactive system are presented. The nonadiabatic coupling matrix elements are also calculated. Accurate ab initio electronic structure calculations, taking into account the spin-orbit coupling, serve as input for the machine learning training process. The fitted potential energy surfaces show high accuracies, meeting the requirements for chemical dynamics at low temperature.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Inorganic & Nuclear
Diego Jaraba Cabrera, Ryan D. Lewis, Carlos Diez-Poza, Lucia Alvarez-Miguel, Marta E. G. Mosquera, Alex Hamilton, Christopher J. Whiteoak
Summary: This study investigates the synthesis of aluminum, gallium, and indium compounds supported by a readily prepared salphen ligand and explores their structures and potential as catalysts for the synthesis of cyclic carbonates. It is demonstrated that the indium compounds are the most active catalysts, despite their lower Lewis acidity compared to aluminum compounds. A Density Functional Theory (DFT) study provides important insights into the reasons for the high activity of the indium catalyst.
DALTON TRANSACTIONS
(2023)
Article
Chemistry, Physical
Tamara Rinkovec, Demian Kalebic, Mark Van der Auweraer, Wim Dehaen, Jeremy N. Harvey, Steven De Feyter
Summary: This study investigates the effect of concentration on the self-assembly process of molecular networks using scanning tunneling microscopy. The research aims to improve the understanding of 2D supramolecular chemistry by obtaining quantitative data. The results show highly cooperative behavior and the significant impact of molecular structure on the critical concentration.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Review
Chemistry, Inorganic & Nuclear
Ramaraj Ayyappan, Issam Abdalghani, Rosenildo C. Da Costa, Gareth R. Owen
Summary: This review discusses the advancements in CO2 transformation using metal-ligand cooperation methods, including different cooperative methodologies and their similarities, and also highlights the challenges in developing catalytic systems from these CO2 transformations.
DALTON TRANSACTIONS
(2022)