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Rare Earth Selectivity and Electric Potentials at Mica Interfaces.
ACS Appl Mater Interfaces
January 2025
Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington 99352, United States.
Controlling materials' composition and structure to selectively adsorb rare earth elements (REE) is critical for better separations. Understanding how local electric potentials affect REE adsorption and how they can be modified via chemical substitution is of fundamental importance. We present calculated mean inner potentials for muscovite and phlogopite micas in excellent agreement with measured values of +10.
View Article and Find Full Text PDFMVCL-DTI: Predicting Drug-Target Interactions Using a Multiview Contrastive Learning Model on a Heterogeneous Graph.
J Chem Inf Model
January 2025
School of Computer Science and Technology, Soochow University, Jiangsu 215006, China.
Accurate prediction of drug-target interactions (DTIs) is pivotal for accelerating the processes of drug discovery and drug repurposing. MVCL-DTI, a novel model leveraging heterogeneous graphs for predicting DTIs, tackles the challenge of synthesizing information from varied biological subnetworks. It integrates neighbor view, meta-path view, and diffusion view to capture semantic features and employs an attention-based contrastive learning approach, along with a multiview attention-weighted fusion module, to effectively integrate and adaptively weight the information from the different views.
View Article and Find Full Text PDFDistinct Fermi Resonance Patterns of Weak Coupling in 2D-IR Spectra of 5-Cyanoindole Revealed by Isotope Labeling.
J Phys Chem B
January 2025
Center for Ultrafast Science and Technology, School of Chemistry and Chemical Engineering, Shanghai Jiao Tong University, Shanghai 200240, China.
Fermi resonance is a common phenomenon, and a hidden caveat exists in the applications of infrared probes, causing spectral complication and shorter vibrational lifetime. In this work, using the cyanotryptophan (CNTrp) side chain model compound 5-cyanoindole (CN-5CNI), we performed Fourier transform infrared spectroscopy (FTIR) and two-dimensional infrared (2D-IR) spectroscopy on unlabeled CN-5CNI and its isotopically labeled substituents (CN-5CNI, CN-5CNI, CN-5CNI) and demonstrated the existence of Fermi resonance in 5CNI. By constructing the Hamiltonian and simulating 2D-IR spectra, we show that the distinct Fermi resonance 2D-IR patterns in various isotope substituents are determined by the quantum mixing consequences at the = 1 state, as well as the = 2 state, where the Fermi coupling and anharmonicity play a crucial role.
View Article and Find Full Text PDFFilling the Gap in and Evaluation for Saturated Fluorine-Containing Derivatives With Machine Learning.
J Comput Chem
January 2025
Department of Organic Chemistry, Taras Shevchenko National University of Kyiv, Kyiv, Ukraine.
Lipophilicity and acidity/basicity are fundamental physical properties that profoundly affect the compound's pharmacological activity, bioavailability, metabolism, and toxicity. Predicting lipophilicity, measured by (1-octanol-water distribution coefficient logarithm), and acidity/basicity, measured by (negative of acid ionization constant logarithm), is essential for early drug discovery success. However, the limited availability of experimental data and poor accuracy of standard and assessment methods for saturated fluorine-containing derivatives pose a significant challenge to achieving satisfactory results for this compound class.
View Article and Find Full Text PDFEfficient synthesis of dihydronaphthalenes cerium-catalyzed annulation of 1-alkoxy substituted 1-isochromenes with cinnamic acids.
Org Biomol Chem
January 2025
Key Laboratory of Evolution & Marine Biodiversity (Ministry of Education) and Institute of Evolution & Marine Biodiversity, Ocean University of China, Qingdao 266003, China.
Dihydronaphthalenes play a crucial role in bioactive natural products and new drug discovery, and efficient and economic strategies to build them are needed. Herein, we disclose a highly efficient method to prepare dihydronaphthalenes a cerium-catalyzed cycloaddition of 1-isochromenes with cinnamic acids. This newly developed method not only features a broad and low-cost substrate scope and mild conditions but also exhibits very high functional group tolerance, including hydroxyl, borate ester and ester group substituents.
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