Polypeptoids are -substituted glycine polymers, which differ from peptides in the placement of the side chain on the amide nitrogen rather than the C carbon. A peptoid with a chiral side chain containing both an aromatic group and carboxylic acid has a structure that responds to pH changes. All-atom molecular dynamics simulations using a force field specifically tuned for peptoids were carried out with an advanced sampling method for the peptoid ()--(1-carboxy-2-phenylethyl)glycine in the high and low pH limits. The simulations show that the structure changes from mostly amide bonds at low pH to mostly bonds at high pH. The structural changes are driven by side chain-backbone hydrogen bonds at low pH and side chain repulsions and increased water contact at high pH.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1021/acs.jpcb.3c00755 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Improving stabilization of α-tocopherol and α-tocopheryl acetate against oxidation, light and UV radiation by complexation with β-cyclodextrin and starch.
J Food Sci Technol
January 2025
Agricultural Biochemistry Department, Faculty of Agriculture, Ain-Shams University, P.O. Box 68, Hadayek Shoubra, Cairo 11241 Egypt.
Unlabelled: Despite the remarkably high antioxidant activity of tocopherols, their applications in the food industry are limited because of their instability under various conditions. Complexes of α-tocopherol (α-TQ) or α-tocopheryl acetate (α-TQA) with β-cyclodextrin (β-CD) or starch were prepared and characterized by UV-vis, IR and thermal analysis. Oxidative stability of α-TQ and α-TQA against HO was 74.
View Article and Find Full Text PDFThe Prototypical Oligopeptide Transporter YdgR From E. coli Exhibits a Strict Preference for β-Ala-Lys(AMCA).
J Pept Sci
March 2025
Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Odense, Denmark.
Fluorescent probes are widely used in cellular imaging and disease diagnosis. Acting as substitute carriers, fluorescent probes can also be used to help transport drugs within cells. In this study, commonly used fluorophores, TAMRA (5-carboxytetramethylrhodamine), PBA (1-pyrenebutyric acid), NBD (nitrobenzoxadiazole), OG (Oregon Green), and CF (5-carboxyfluorescein) were conjugated with the dipeptide β-Ala-Lys, the peptide moiety of the well-established peptide transporter substrate β-Ala-Lys(AMCA) (AMCA: 7-amino-4-methyl-coumarin-3-acetic acid) by modifying it with respect to side-chain length and functional end groups.
View Article and Find Full Text PDFLondon dispersion forces and steric effects within nanocomposites tune interaction energies and chain conformation.
Commun Chem
January 2025
Institute of Physics, Albert-Ludwig-University of Freiburg, Freiburg, Germany.
The interplay between attractive London dispersion forces and steric effects due to repulsive forces resulting from the Pauli principle often determines the geometry and stability of nanostructures. Aromatic polyimides (PI) and carbon nanotubes (CNT) were chosen as building blocks as two components in the hetero delocalized electron nanostructures. Two PIs, having the same diamine part and different linkage substituents between two phenyl rings of dianhydride part, one linked with ether bond (C-O-C) (OPI), the other with C-(CF3)2 (FPI), were investigated.
View Article and Find Full Text PDFAn acid polysaccharide from Mentha haplocalyx exerts the antifatigue effect via activating AMPK.
Int J Biol Macromol
January 2025
Department of Chinese Osteo-traumatology, The Third Affiliated Hospital of Wenzhou Medical University, Wenzhou 325200, China. Electronic address:
Fatigue is a pathological state that can impair physical and cognitive performance, making the development of effective therapeutic strategies crucial. In this study, an acid polysaccharide (MHa) was isolated from Mentha haplocalyx. Structural analysis showed that MHa (40.
View Article and Find Full Text PDFPeptide-Based Complex Coacervates Stabilized by Cation-π Interactions for Cell Engineering.
J Am Chem Soc
January 2025
Center for Sustainable Materials (SusMat), School of Materials Science and Engineering, Nanyang Technological University, Singapore 639798, Singapore.
Complex coacervation is a form of liquid-liquid phase separation, whereby two types of macromolecules, usually bearing opposite net charges, self-assemble into dense microdroplets driven by weak molecular interactions. Peptide-based coacervates have recently emerged as promising carriers to deliver large macromolecules (nucleic acids, proteins and complex thereof) inside cells. Thus, it is essential to understand their assembly/disassembly mechanisms at the molecular level in order to tune the thermodynamics of coacervates formation and the kinetics of cargo release upon entering the cell.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!