Article
Chemistry, Multidisciplinary
Claudio M. Nunes, Jose P. L. Roque, Srinivas Doddipatla, Samuel A. Wood, Robert J. McMahon, Rui Fausto
Summary: This study presents a new example of chemical reactivity governed by quantum tunneling and highlights the limitations of classical theories. The different conformers of a 2-formylphenylnitrene underwent spontaneous rearrangement to different products, and the kinetics measurements provided evidence of concomitant tunneling reactions.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Engineering, Electrical & Electronic
Georgios Tsaousoglou
Summary: Modern power systems require active management of distribution networks by Distribution System Operators (DSOs). A proposed solution is the adoption of correlated equilibrium as a more efficient and relevant concept for the coordinating role of DSOs. The problem of finding an efficient correlated equilibrium for distribution networks with discrete resources is formulated and managed using graphical games methodology. Simulations demonstrate that the proposed approach achieves a near-optimal equilibrium, unlike the unstable standard OPF approach when nodes selfishly optimize their objectives.
IEEE TRANSACTIONS ON SMART GRID
(2023)
Article
Chemistry, Analytical
Zhengyin Yan, Li Ma, Julie Huang, Pasquale Carione, Jane R. Kenny, Cornelis E. C. A. Hop, Matthew Wright
Summary: Determination of drug binding kinetics in plasma is challenging, and this study introduces a new parameter called dynamic free fraction to describe drug-protein binding kinetics. The dynamic free fraction can be determined by coupling the drug binding assay with a reporter enzyme and high-resolution mass spectrometry. This methodology bypasses the challenges in existing methods and allows assessment of the impact of protein binding kinetics on drug properties.
ANALYTICAL CHEMISTRY
(2023)
Article
Engineering, Civil
Yuan Tian, Yifan Fei, Yuli Huang, Xinzheng Lu
Summary: This study proposes a universal rate-dependent damping model and implements it in the open-source finite-element analysis software OpenSees. A comparison with traditional damping models shows that the proposed model has higher accuracy and flexibility in simulating the distribution of damping energy dissipation in various frequency domains.
ENGINEERING STRUCTURES
(2022)
Article
Engineering, Environmental
Jue Wang, Yangtao Wu, Lingjun Bu, Shumin Zhu, Weiqiu Zhang, Shiqing Zhou, Naiyun Gao
Summary: Using chlorine dioxide as a disinfectant generates chlorite as a byproduct. UV photolysis after ClO2 disinfection is effective in eliminating chlorite and Contaminants of Emerging Concern (CECs). The impact of water matrix conditions and ClO2 dosage on the process were investigated, revealing the role of hydroxyl radicals and reactive chlorine species in CEC degradation.
Article
Chemistry, Organic
Quynh Do, David D. Lee, Andrew N. Dinh, Ryan P. Seguin, Rutan Zhang, Libin Xu
Summary: A new analytical approach was developed to measure the rate constants of both HAT and PRA reactions simultaneously, which was applied to various organic substrates and biologically important lipids for the first time.
JOURNAL OF ORGANIC CHEMISTRY
(2021)
Article
Computer Science, Information Systems
Neri Merhav
Summary: We prove the existence of codebooks that can be universally applied to both finite-alphabet memoryless sources and bounded additive rational distortion measures for d-semifaithful lossy compression. By utilizing independent random selection of codewords based on a mixture of all memoryless sources, we achieve redundancy rates that are within O(log n/n) close to the empirical rate-distortion function for every given source vector and bounded rational distortion measure.
IEEE TRANSACTIONS ON INFORMATION THEORY
(2023)
Article
Engineering, Electrical & Electronic
Ryan J. Chaky, Ryan J. Beneck, Sawyer D. Campbell, Douglas H. Werner
Summary: Coding metasurfaces (CMSs) use tiling of complementary unit cells to reduce radar cross section (RCS). This study shows that using novel 3-D meta-volumes instead of planar unit cells improves both bandwidth and field of view (FoV) RCS reduction. A modified genetic algorithm (GA) framework is introduced to optimize the reflection phase of multiple unit cells. 3-D unit cells outperform their 2-D counterparts in terms of fractional bandwidth (FBW) and FoV.
IEEE TRANSACTIONS ON ANTENNAS AND PROPAGATION
(2023)
Article
Chemistry, Physical
Christopher M. Jernigan, Christopher D. Cappa, Timothy H. Bertram
Summary: The oxidation products of DMS contribute to the production and growth of cloud condensation nuclei. However, there is a lack of experimental measurements of the reactive uptake of HPMTF to aerosol particles. This study measured the reactive uptake coefficient of HPMTF to different types of aerosol particles using an aerosol flow reactor combined with chemical ionization mass spectrometry.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Biophysics
Maria Hoyer, Alvaro H. Crevenna, Jose Rafael Cabral Correia, Andrea G. Quezada, Don C. Lamb
Summary: This study used zero-mode waveguides to directly observe the dynamic nucleation process of actin filaments mediated by gelsolin. The stability of actin dimers determines whether elongation occurs and a conformational change in actin associated with filament formation can prevent elongation.
BIOPHYSICAL JOURNAL
(2022)
Article
Pharmacology & Pharmacy
Eric M. Janezic, Alexander Doan, Elaine Mai, Daniel D. Bravo, Jianyong Wang, Hok Seon Kim, Christoph Spiess, Kathryn Bewley, Adel Elsohly, Wei-Ching Liang, James T. Koerber, Pascale Richalet, Marc Vanhove, Laetitia Comps-Agrar
Summary: Monoclonal antibodies play a critical role in drug discovery, and understanding their binding kinetics is essential for identifying therapeutic candidates. Novel affinity determination methods are needed to overcome limitations of existing technologies. The developed pre-equilibrium kinetic exclusion assay shows promise for systematically probing antibody binding kinetics to cells and improving the understanding of how these kinetics influence potency.
BRITISH JOURNAL OF PHARMACOLOGY
(2023)
Article
Architecture
Vittorio Paris, Giuseppe Ruscica, Giulio Mirabella Roberti
Summary: The research introduces a strategy to manipulate hoop forces graphically for the application of MTLM in analyzing various geometries and simulating membrane and arch behavior, including partially cracked structures.
NEXUS NETWORK JOURNAL
(2021)
Article
Chemistry, Physical
Santino J. Stropoli, Kim Greis, Tim Schleif, Mark A. Johnson
Summary: In this study, the reaction between deprotonated methionine water clusters and hypochlorous acid was investigated using cryogenic ion vibrational spectroscopy and electronic structure calculations. The results showed that the presence of water molecules attached to the reactant anion is necessary for the capture of the methionine sulfoxide oxidation product in the gas phase. The vibrational spectrum confirmed the oxidation of the sulfide group of methionine. Additionally, the vibrational spectrum revealed the formation of an exit-channel complex in which the Cl- product ion is bound to the COOH group following the reaction of hypochlorous acid with methionine water clusters.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Physical
E. E. Brossard, S. A. Corcelli
Summary: Using molecular dynamics simulations with weighted ensemble-enhanced sampling, an ensemble of 2562 binding trajectories of the ligand H33258 to a specific DNA sequence was generated. The electrostatic interaction between the ligand and DNA backbone initiates the binding process, followed by a hinge-like state where one end of the ligand inserts into the DNA minor groove. This study demonstrates the potential of weighted ensemble-enhanced simulations in providing mechanistic insights into biomolecular binding processes.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Cangtao Yin, Gabor Czako
Summary: A quasi-classical trajectory study was conducted for the multi-channel reaction between HBr and C2H5. The effect of different vibrational modes of reactants on reactivity and energy flow was investigated. It was found that the reaction was significantly less reactive when the HBr-stretching mode was excited, but all reaction pathways were promoted when this mode was excited. The excitation of C2H5 had no clear promotion effect except for the H-exchange process. The excitation in the HBr vibrational mode was more effective than increasing translational energy. The forward scattering mechanism was promoted by the HBr-stretching mode or high collision energy, indicating the dominance of the direct stripping mechanism. At low collision energy with no excitation or excitation of any C2H5 vibrational mode, the forward scattering feature was less obvious. When the HBr-stretching mode was excited, the product gained more relative translational energy, but when the excitation was in C2H5, the product gained less relative translational energy compared to the ground-state reaction.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Neurosciences
Jose Sanchez-Bornot, Roberto C. Sotero, J. A. Scott Kelso, Ozguer Simsek, Damien Coyle
Summary: This study proposes a multi-penalized state-space model for analyzing unobserved dynamics, using a data-driven regularization method. Novel algorithms are developed to solve the model, and a cross-validation method is introduced to evaluate regularization parameters. The effectiveness of this method is validated through simulations and real data analysis, enabling a more accurate exploration of cognitive brain functions.
