We use a bath of chaotic surface waves in water to mechanically and macroscopically mimic the thermal behavior of a short articulated chain with only nearest-neighbor interactions. The chaotic waves provide isotropic and random agitation to which a temperature can be ascribed, allowing the chain to passively explore its degrees of freedom in analogy to thermal motion. We track the chain in real time and infer end-to-end potentials using Boltzmann statistics. We extrapolate our results, by using Monte Carlo simulations of self-avoiding polymers, to lengths not accessible in our system. In the long-chain limit we demonstrate universal scaling of the statistical parameters of all chains in agreement with well-known predictions for self-avoiding walks. However, we find that the behavior of chains below a characteristic length scale fundamentally differs. We find that short chains have much greater compressional stiffness than would be expected. However, chains rapidly soften as length increases to meet with expected scalings.
Download full-text PDF |
Source |
---|---|
http://dx.doi.org/10.1103/PhysRevE.91.022603 | DOI Listing |
Nano Lett
January 2025
Donostia International Physics Center (DIPC), E-20018 Donostia-San Sebastián, Spain.
Nanoporous graphene (NPG), laterally bonded carbon nanoribbons, is a promising platform for controlling coherent electron propagation in the nanoscale. However, for its successful device integration NPG should ideally be on a substrate that preserves or enhances its anisotropic transport properties. Here, using an atomistic tight-binding model combined with nonequilibrium Green's functions, we study NPG on graphene and show that their electronic coupling is modulated as a function of the interlayer twist angle.
View Article and Find Full Text PDFLangmuir
January 2025
Department of Chemistry, Indian Institute of Technology Delhi, Hauz Khas, New Delhi 110016, India.
Plasma membrane (PM) simulations at longer length and time scales at nearly atomistic resolution can provide invaluable insights into cell signaling, apoptosis, lipid trafficking, and lipid raft formation. We propose a coarse-grained (CG) model of a mammalian PM considering major lipid head groups distributed asymmetrically across the membrane bilayer and validate the model against bilayer structural properties from atomistic simulation. Using the proposed CG model, we identify a recurring pattern in the passive collective cholesterol transbilayer motion and study the individual cholesterol flip-flop events and associated pathways along with lateral ordering in the bilayer during a flip-flop event.
View Article and Find Full Text PDFJ Chem Inf Model
January 2025
Institute of Biophysics of the Czech Academy of Sciences, Kralovopolska 135, 612 00 Brno, Czech Republic.
RNA recognition motifs (RRMs) are a key class of proteins that primarily bind single-stranded RNAs. In this study, we applied standard atomistic molecular dynamics simulations to obtain insights into the intricate binding dynamics between uridine-rich RNAs and TbRGG2 RRM using the recently developed OL3-Stafix AMBER force field, which improves the description of single-stranded RNA molecules. Complementing structural experiments that unveil a primary binding mode with a single uridine bound, our simulations uncover two supplementary binding modes in which adjacent nucleotides encroach upon the binding pocket.
View Article and Find Full Text PDFAnal Chim Acta
February 2025
Chemical and Petroleum Engineering Department, Sharif University of Technology, Tehran, Iran.
Background: Bee venom consists of more than 50 % melittin (MLT), which has anti-cancer, anti-inflammatory, and antimicrobial properties. Bee venom also contains toxic components such as phospholipase A2 (PLA2) and hyaluronidase (HYA), which cause allergic reactions, so the toxic components must be removed to use MLT. In previous studies, analytical methods were used to separate MLT.
View Article and Find Full Text PDFJ Control Release
January 2025
Dipartimento di Scienza dei Materiali, Università degli Studi di Milano-Bicocca, via R. Cozzi 55, 20125 Milano, Italy; BioNanoMedicine Center NANOMIB, Università degli Studi di Milano-Bicocca, Italy. Electronic address:
Graphene oxide (GO) is an amphiphilic and versatile graphene-based nanomaterial that is extremely promising for targeted drug delivery, which aims to administer drugs in a spatially and temporally controlled manner. A typical GO nanocarrier features a polyethylene glycol coating and conjugation to an active targeting ligand. However, it is challenging to accurately model GO dots, because of their intrinsically complex and not unique structure.
View Article and Find Full Text PDFEnter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!