Biomolecular recognition can be stubborn; changes in the structures of associating molecules, or the environments in which they associate, often yield compensating changes in enthalpies and entropies of binding and no net change in affinities. This phenomenon-termed enthalpy/entropy (H/S) compensation-hinders efforts in biomolecular design, and its incidence-often a surprise to experimentalists-makes interactions between biomolecules difficult to predict. Although characterizing H/S compensation requires experimental care, it is unquestionably a real phenomenon that has, from an engineering perspective, useful physical origins. Studying H/S compensation can help illuminate the still-murky roles of water and dynamics in biomolecular recognition and self-assembly. This review summarizes known sources of H/ S compensation (real and perceived) and lays out a conceptual framework for understanding and dissecting-and, perhaps, avoiding or exploiting-this phenomenon in biophysical systems.
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http://dx.doi.org/10.1146/annurev-biophys-070816-033743 | DOI Listing |
Luminescence
January 2025
State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan, China.
Hypochlorous acid (HClO) is released by immune cells in the immune system, and it helps the body fight off infections and inflammation by killing bacteria, viruses, and other pathogens. However, tissue damage or apoptosis may also be induced by excess HClO. On this basis, we designed the probe TPE-NS by choosing tetraphenylethylene (TPE) as the luminescent unit and dimethylthiocarbamoyl chloride as the recognition site.
View Article and Find Full Text PDFAnal Chem
January 2025
Henan Key Laboratory of Biomolecular Recognition and Sensing, Henan Joint International Research Laboratory of Chemo/Biosensing and Early Diagnosis of Major Diseases, College of Chemistry and Chemical Engineering, Shangqiu Normal University, Shangqiu 476000, China.
Parkinson's disease (PD) is a progressive neurodegenerative disorder characterized by the loss of dopaminergic neurons and the accumulation of alpha-synuclein. Glutathione (GSH), a key antioxidant, is significantly depleted in PD patients. This study presents a dual-mode detection strategy for selectively determining GSH using a single probe.
View Article and Find Full Text PDFJ Chem Inf Model
January 2025
Department of Chemistry, Indian Institute of Technology, Delhi 110016, India.
Enhanced sampling (ES) simulations of biomolecular recognition, such as binding small molecules to proteins and nucleic acid targets, protein-protein association, and protein-nucleic acid interactions, have gained significant attention in the simulation community because of their ability to sample long-time scale processes. However, a key challenge in implementing collective variable (CV)-based enhanced sampling methods is the selection of appropriate CVs that can distinguish the system's metastable states and, when biased, can effectively sample these states. This challenge is particularly acute when the binding of a flexible molecule to a conformationally rich host molecule is simulated, such as the binding of a peptide to an RNA.
View Article and Find Full Text PDFMolecules
December 2024
Faculty of Chemistry and Pharmacy, Sofia University "St. Kliment Ohridski", 1 James Bourchier Blvd., 1164 Sofia, Bulgaria.
The development of fluorescence-based methods for bioassays and medical diagnostics requires the design and synthesis of specific markers to target biological microobjects. However, biomolecular recognition in real cellular systems is not always as selective as desired. A new concept for creating fluorescent biomolecular probes, utilizing a fluorogenic dye and biodegradable, biocompatible nanomaterials, is demonstrated.
View Article and Find Full Text PDFTalanta
January 2025
Henan Key Laboratory of Biomolecular Recognition and Sensing, College of Chemistry and Chemical Engineering, Shangqiu Normal University, Shangqiu, 476000, PR China. Electronic address:
Pre-designed core-shell metal-organic frameworks (MOFs@MOFs) with customized functionalities can enhance the material properties compared to conventional single MOFs. The porous carbon composites derived from MOFs@MOFs also have excellent functionality due to the presence of multiple metal/metal oxide nanoparticles. This paper synthesized a novel MOFs@MOFs composite (MIL-101(Fe)@Ni-MOF) with a core-shell structure with MIL-101(Fe) as the core and Ni-MOF as the shell.
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