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Self-Assembly of V-Shaped Polyaromatic Amphiphiles Studied by Molecular Dynamics Simulation.
J Phys Chem B
January 2025
Department of Chemistry, Graduate School of Science, Kyoto University, Kitashirakawa Oiwake-Cho, Sakyo-ku, Kyoto 606-8502, Japan.
V-shaped polyaromatic amphiphiles (s) form micelle-like nonbonded self-assemblies in aqueous solution and feature prominent properties of encapsulation and solubilization for various types of hydrophobic molecules. To understand microscopic molecular characteristics underlying the wide capability of solubilization, the atomic-level molecular structures of the self-assemblies of s were investigated by microsecond molecular dynamics (MD) simulations. The MD simulations showed that s spontaneously formed quasi-stable self-assemblies, in close agreement with experimental observations.
View Article and Find Full Text PDFAnalytical Model for Atomic Relaxation in Twisted Moiré Materials.
Phys Rev Lett
December 2024
National University of Singapore, Department of Materials Science and Engineering, 9 Engineering Drive 1, Singapore 117575.
By virtue of being atomically thin, the electronic properties of heterostructures built from two-dimensional materials are strongly influenced by atomic relaxation. The atomic layers behave as flexible membranes rather than rigid crystals. Here we develop an analytical theory of lattice relaxation in twisted moiré materials.
View Article and Find Full Text PDFCalprotectin's Protein Structure Shields Ni-N(His) Bonds from Competing Agents.
J Phys Chem Lett
January 2025
State Key Laboratory of Coordination Chemistry, Chemistry and Biomedicine Innovation Center (ChemBIC), School of Chemistry and Chemical Engineering, Nanjing University, Nanjing, 210023, China.
The Ni-N(His) coordination bond, formed between the nickel ion and histidine residues, is essential for recombinant protein purification, especially in Ni-NTA-based systems for selectively binding polyhistidine-tagged (Histag) proteins. While previous studies have explored its bond strength in a synthetic Ni-NTA-Histag system, the influence of the surrounding protein structure remains less understood. In this study, we used atomic force microscopy-based single-molecule force spectroscopy (AFM-SMFS) to quantify the Ni-N(His) bond strength in calprotectin, a biologically relevant protein system.
View Article and Find Full Text PDFBody Composition Changes and Associations in Infants and Mothers During the First Year: Insights from a Pilot Study of the Baby-bod Project.
Children (Basel)
January 2025
School of Health Sciences, College of Health and Medicine, University of Tasmania, Launceston, TAS 7248, Australia.
Background: The period following childbirth is marked by dynamic changes in maternal physiology and the growth trajectory of the newborn. We aimed to elucidate the changes and associations in body composition of infants and their mothers during the first year postpartum.
Methods: This pilot study assessed infant body composition using the PEA POD air displacement plethysmography (ADP) system (birth-6 months) and deuterium dilution (9-12 months).
Enhancing CO Adsorption on MgO: Insights into Dopant Selection and Mechanistic Pathways.
Biomimetics (Basel)
December 2024
Entropic Interface Group, Engineering Product Development, Singapore University of Technology and Design, 8 Somapah Road, Singapore 487372, Singapore.
Inspired by our recent success in designing CO-phobic and CO-philic domains on nano-MgO for effective CO adsorption, our ongoing efforts focus on incorporating dopants into pristine MgO to further enhance its CO adsorption capabilities. However, a clear set of guidelines for dopant selection and a holistic understanding of the underlying mechanisms is still lacking. In our investigation, we combined first-principles calculations with experimental approaches to explore the crystal and electronic structural changes in MgO doped with high-valence elements (Al, C, Si, and Ti) and their interactions with CO.
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