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| http://dx.doi.org/10.1038/s41423-019-0328-8 | DOI Listing |
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Bluues_cplx: Electrostatics at Protein-Protein and Protein-Ligand Interfaces.
Molecules
January 2025
Dipartimento di Scienze Matematiche, Informatiche e Fisiche (DMIF), University of Udine, 33100 Udine, Italy.
(1) Background: Electrostatics plays a capital role in protein-protein and protein-ligand interactions. Implicit solvent models are widely used to describe electrostatics and complementarity at interfaces. Electrostatic complementarity at the interface is not trivial, involving surface potentials rather than the charges of surfacial contacting atoms.
View Article and Find Full Text PDFUnraveling the Atomistic Mechanism of Electrostatic Lateral Association of Peptide β-Sheet Structures and Its Role in Nanofiber Growth and Hydrogelation.
Small
January 2025
Leicester Institute for Pharmaceutical Innovation, Leicester School of Pharmacy, De Montfort University, The Gateway, Leicester, LE1 9BH, UK.
Guiding molecular assembly of peptides into rationally engineered nanostructures remains a major hurdle against the development of functional peptide-based nanomaterials. Various non-covalent interactions come into play to drive the formation and stabilization of these assemblies, of which electrostatic interactions are key. Here, the atomistic mechanisms by which electrostatic interactions contribute toward controlling self-assembly and lateral association of ultrashort β-sheet forming peptides are deciphered.
View Article and Find Full Text PDFMagnetic fluorinated mesoporous metal-organic frameworks for rapid derivatization-assisted GC-MS analysis of perfluoroalkyl carboxylic acids in harsh water environment.
J Chromatogr A
January 2025
State Key Laboratory of Biogeology and Environmental Geology, China University of Geosciences, Wuhan 430074, China. Electronic address:
A novel magnetic mesoporous fluorinated metal-organic framework material (FeO@MIP-206-F) has been synthesized specifically for application as an adsorbent for perfluoroalkyl carboxylic acids (PFCAs) extraction by magnetic solid-phase extraction (MSPE). The carefully designed FeO@MIP-206-F material features an appropriate porosity, open metal sites of Zr, and functional groups (fluorine and amino) conducive to the adsorption process. The distinctive architecture of the material endows it with exceptional extraction capabilities for PFCAs.
View Article and Find Full Text PDFA computational approach to matching multiple sclerosis-related, IGH CDR3s with a MBP epitope.
Comput Biol Med
December 2024
Department of Molecular Medicine, Morsani College of Medicine, University of South Florida, Tampa, FL, 33612, USA; Department of Immunology, H. Lee Moffitt Cancer Center and Research Institute, Tampa, FL, 33612, USA. Electronic address:
In multiple sclerosis (MS), T-cell receptors (TCRs) and antibodies specifically target the main structural proteins of myelin, including myelin basic protein (MBP), especially a specific, canonical, immunoglobulin (IG)-targeted MBP epitope. Efficient computational analyses to diagnose or monitor autoimmune conditions, which could have broad applicability in clinical trials or in diagnoses, remains a challenge. As such, we considered the possibility that focusing on the immunoglobin heavy chain (IGH) complementarity determining region-3 (CDR3) amino acid sequences could support the development of an efficient, convenient, and user-friendly approach to detecting or assessing IGH targets in MS.
View Article and Find Full Text PDFConformational disorder in quercetin dihydrate revealed from ultrahigh-resolution synchrotron diffraction.
Acta Crystallogr B Struct Sci Cryst Eng Mater
December 2024
CRM2, UMR CNRS 7036, Université de Lorraine, 54500 Nancy, France.
Quercetin, a bioflavonoid abundant in plants, boasts antioxidant properties and plays a crucial role in various biological systems. The diffraction data of a quercetin dihydrate crystal have been measured at 20 (2) K to ultrahigh resolution (0.30 Å) using a synchrotron X-ray source.
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