Theoretical studies of hydrogen bond network rearrangement (HBNR) dynamics in liquid water have indicated that librational motions initiate the hydrogen bond breaking/formation processes. We present the results of using a simple time evolution method to extract and compare the tunneling lifetimes for motions that break and reform the hydrogen bond for the water dimer, trimer, and pentamer from the experimentally measured tunneling splittings in the ground and excited intermolecular vibrational states. We find that the specific nature of the intermolecular vibrational excitation does not significantly influence the tunneling lifetime of the dimer, but that only excitations to a librational vibration affect the water trimer and pentamer lifetimes. The specific enhancement of bifurcation tunneling in larger clusters relative to the dimer also indicates that hydrogen bond cooperativity is a vital element of these dynamics.
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http://dx.doi.org/10.1063/1.4997046 | DOI Listing |
Anal Chim Acta
February 2025
Faculty of Chinese Medicine & State Key Laboratory of Quality Research in Chinese Medicine, Macau University of Science and Technology, Taipa, Macau, China. Electronic address:
Background: Carbohydrates exhibit diverse functions and extensive biological activities and are notable in the field of life sciences. However, their inherent diversity and complexity-steaming from variations in isomeric monomers, glycosidic bonds, configurations, etc.-present considerable challenges in structural analysis.
View Article and Find Full Text PDFAnal Chim Acta
February 2025
Department of Radiology, Changhai Hospital, Naval Medical University, Changhai Road 168, Shanghai 200433, China. Electronic address:
Background: Lysosomes, as an indispensable subcellular organelle have numerous physiological functions closely associated with HS and viscosity, and accurate assessment of HS/viscosity fluctuations in lysosomes is essential for gaining a comprehensive understanding of lysosome-related physiological activities and pathological processes. The previous single-response fluorescent probes for either HS or viscosity alone have the potential to generate "false positive" signals in a complex biological environment. In contrast, dual-locked probes can simultaneously respond to multiple targets simultaneously, which could effectively eliminate this defect.
View Article and Find Full Text PDFComput Biol Chem
January 2025
Department of Chemistry, University of Agriculture Faisalabad, Faisalabad 38000, Pakistan.
The current study focuses on the potential of second-generation antihistamines, which exhibit fewer side effects compared to first-generation drugs, to block the Histamine H receptor (HR) and mitigate allergic responses. We screened several derivatives of second-generation drugs taking Desloratadine (Deslo) and Acrivastine (Acra) as seed compounds. We performed molecular docking, drug-likeness, quantum chemical calculations, UV-visible and infrared spectroscopy, molecular electrostatic potential (MEP) mapping for understanding drug derivatives potential as efficient drugs and molecular dynamics (MD).
View Article and Find Full Text PDFAngew Chem Int Ed Engl
January 2025
Tianjin University, School of Chemical Engineering and Technology, Yaguan Road #135, Jinnan District, Tianjin 300354, P. R. China, CHINA.
In this study, we developed new chiral hybrid perovskites, (R/S-MBA)(GA)PbI4, by incorporating achiral guanidinium (GA+) and chiral R/S-methylbenzylammonium (R/S-MBA+) into the perovskite framework. The resulting materials possess a distinctive structural configuration, positioned between 1D and 2D perovskites, which we describe as 1.5D.
View Article and Find Full Text PDFAnal Chim Acta
February 2025
Tianjian Laboratory of Advanced Biomedical Sciences, Institute of Advanced Biomedical Sciences, Henan International Joint Laboratory of Tumor Theranostic Cluster Materials, Henan Key Laboratory of Crystalline Molecular Functional Materials, College of Chemistry, Zhengzhou University, 450001, Zhengzhou, China. Electronic address:
Background: Integrating natural enzymes and nanomaterials exhibiting tailored enzyme-like activities is an effective strategy for the application of cascade reactions. It is essential to develop a highly efficient and robust glucose oxidase-catalase (GOx-CAT) cascade system featuring controllable enzyme activity, a reliable supply of oxygen, and improved stability for glucose depletion in cancer starvation therapy. However, the ambiguous relationship between structure and performance, and the difficulty in controlling enzyme-mimic activity, significantly hinder their broader application.
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