We report on the solvation properties and intermolecular interactions of a model protein (bovine serum albumine, BSA) in urea aqueous solutions, as obtained by combining small-angle neutron and X-ray scattering experiments. According to a global fit strategy, all the whole set of scattering curves are analysed by considering a unique model which includes the BSA structure, the protein-protein interactions and the thermodynamic exchange process of water/urea molecules at the protein solvent interface. As a main result, the equilibrium constant that accounts for the difference in composition between the bulk solvent and the protein solvation layer is derived. Results confirm that urea preferentially sticks to the protein surface, inducing a noticeable change in both the repulsive and the attractive interaction potentials.
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http://dx.doi.org/10.1007/s00249-008-0306-z | DOI Listing |
Angew Chem Int Ed Engl
January 2025
Nanjing University, College of Engineering and Applied Sciences, No. 163 Xianlin Avenue, Qixia District, Nanjing, Nanjing, CHINA.
Electrolyte engineering has emerged as an effective strategy for stabilizing Zn-metal anodes. However, a single solute or solvent additive is far from sufficient to meet the requirements for electrolyte cycling stability. Here, we report a new-type high-entropy electrolyte composed of equal molar amounts of Zn(OTf)2 and LiOTf, along with equal volumes of H2O, triethyl phosphate, and dimethyl sulfoxide, which enhances electrolyte stability by increasing solvation entropy.
View Article and Find Full Text PDFBioinform Adv
December 2024
Structural and Computational Biology Group, Nutritional and Industrial Biochemistry Research Unit, Department of Biochemistry, College of Medicine, University of Ibadan, Ibadan 200005, Nigeria.
Motivation: Investigating novel drug-target interactions is crucial for expanding the chemical space of emerging therapeutic targets in human diseases. Herein, we explored the interactions of dipeptidyl peptidase-4 and protein tyrosine phosphatase 1B with selected terpenoids from African antidiabetic plants.
Results: Using molecular docking, molecular dynamics simulations, molecular mechanics with generalized Born and surface area solvation-free energy, and density functional theory analyses, the study revealed dipeptidyl peptidase-4 as a promising target.
Understanding how vitamins and fertilizers interact in aquatic environments is crucial for managing water quality, protecting aquatic life, and promoting sustainable agricultural practices. The molecular interactions between nicotinamide (NA) and two fertilizers, potassium chloride (KCl) and diammonium hydrogen phosphate (DAP), were examined by density () and viscosity () measurements in order to investigate and analyze the solvation behavior that occurs in the ternary solutions (NA + KCl/DAP + water). All of these investigations were conducted at temperatures ranging from 293.
View Article and Find Full Text PDFJ Phys Chem C Nanomater Interfaces
January 2025
School of Chemistry, University of East Anglia, Norwich NR4 7TJ, U.K.
Understanding the role of structural and environmental dynamics in the excited state properties of strongly coupled chromophores is of paramount importance in molecular photonics. Ultrafast, coherent, and multidimensional spectroscopies have been utilized to investigate such dynamics in the simplest model system, the molecular dimer. Here, we present a half-broadband two-dimensional electronic spectroscopy (HB2DES) study of the previously reported ultrafast symmetry-breaking charge separation (SB-CS) in the subphthalocyanine oxo-bridged homodimer μ-OSubPc.
View Article and Find Full Text PDFAcc Chem Res
January 2025
Department of Chemistry , University of California, Berkeley, California 94720, United States.
ConspectusColloidal nanocrystals are an interesting platform for studying the surface chemistry of materials due to their high surface area/volume ratios, which results in a large fraction of surface atoms. As synthesized, the surfaces of many colloidal nanocrystals are capped by organic ligands that help control their size and shape. While these organic ligands are necessary in synthesis, it is often desirable to replace them with other molecules to enhance their properties or to integrate them into devices.
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