Structures and interactions between molecules in solution are modulated by the solvent. Changes in solvent conditions can lead to structural changes and transitions such as the assembly processes seen in micelle formation and protein folding. In the case of even quite complex liquid systems, we can now explore experimentally the configurational energy landscapes that underlie these processes. Using an aqueous solution of an amphiphile as an example, the structural transitions induced by changes in temperature, concentration and added salt are examined at the molecular level, and some critical regions of the landscape identified. Moreover, the potentials of mean force that quantitatively describe the solvent-modulated interaction between molecules in solution can now be experimentally accessed.
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http://dx.doi.org/10.1098/rsta.2004.1503 | DOI Listing |
Magn Reson Chem
January 2025
Laboratório de Química Computacional e Modelagem Molecular (LQC-MM), Departamento de Química Inorgânica, Instituto de Química, Universidade Federal Fluminense (UFF), Niterói, Rio de Janeiro, Brazil.
We present a DFT-PCM NMR study of 3-indoleacetic acid (3-IAA), used as a working example, including explicit solvent molecules, named PCM-nCHCl, PCM-nDMSO (n = 0, 2, 4, 8, 14, 20, and 25), to investigate the dimer formation in solution. Apart from well-known cyclic (I) and open (II) acetic acid (AA) dimers, two new structures were located on DFT-PCM potential energy surface (PES) for 3-IAA named quasicyclic A (III) and quasicyclic B (IV), the last one having N-H…O hydrogen bond (instead of O-H…O). In addition, four other structures having π-π type interactions named V, VI, VII, and VIII were also obtained completing the sample on the PES.
View Article and Find Full Text PDFNat Commun
January 2025
Department of Chemistry, School of Science, Westlake University, Hangzhou, Zhejiang Province, China.
The self-assembly of small molecules through non-covalent interactions is an emerging and promising strategy for building dynamic, stable, and large-scale structures. One remaining challenge is making the non-covalent interactions occur in the ideal positions to generate strength comparable to that of covalent bonds. This work shows that small molecule YAWF can self-assemble into a liquid-crystal hydrogel (LCH), the mechanical properties of which could be controlled by water.
View Article and Find Full Text PDFAnal Chim Acta
February 2025
Engineering Research Center of Optical Instrument and System, Ministry of Education and Shanghai Key Lab of Modern Optical System, University of Shanghai for Science and Technology, No.516 Jungong Road, Shanghai, 200093, China.
Background: Surface-enhanced Raman scattering (SERS) has attracted much attention as a powerful detection and analysis tool with high sensitivity and fast detection speed. The intensity of the SERS signal mainly depended on the highly enhanced electromagnetic field of nanostructure near the substrate. However, the fabrication of high-quality SERS nanostructured substrates is usually complicated, makes many methods unsuitable for large-scale production of SERS substrates.
View Article and Find Full Text PDFJ Colloid Interface Sci
January 2025
College of Chemistry and Environment, Southwest Minzu University, Chengdu 610041 China. Electronic address:
We developed antibiotic-based micelles with bone-targeting and charge-switchable properties (P-CASMs) for treating infectious osteomyelitis. The amphiphilic molecules are formed by combining ciprofloxacin (CIP) with ligand 1 through a mild salifying reaction, and spontaneously self-assemble into antibiotic-based micelles (ASMs) in aqueous solution. Acrylate groups on ligand 1 enable cross-linking of ASMs with pentaerythritol tetra(mercaptopropionate) via a click reaction, forming pH-sensitive cross-linked micelles (CASMs).
View Article and Find Full Text PDFTalanta
January 2025
College of Pharmacy, Yanbian University, Park Road 977, Yanji, 133002, Jilin Province, PR China; Department of Chemistry, Interdisciplinary Program of Biological Functional Molecules, College of Integration Science, Yanbian University, Park Road 977, Yanji, 133002, Jilin Province, PR China. Electronic address:
B vitamins are essential for energy metabolism, nervous health, blood production, and the immune system. Their quantification in nutritional supplements and food is mandatory to manage a correct daily intake and dosage. In this study, a fast and sustainable method for the analysis of 8 B vitamins (VB, VB, VB, nicotinamide, VB, VB, VB, VB) in real samples using a 2D-carbon microfiber fractionation system combined with a triple quadrupole mass spectrometer (2DμCFs-QqQ-MS/MS) is presented.
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