Computer simulations are used to characterize the entropic force of one or more polymers tethered to the tip of a hard conical object that interact with a nearby hard flat surface. Pruned-enriched Rosenbluth method Monte Carlo simulations are used to calculate the variation of the conformational free energy F of a hard-sphere polymer with respect to the cone-tip-to-surface distance h from which the variation of the entropic force f≡|dF/dh| with h is determined. We consider the following cases: a single freely jointed tethered chain, a single semiflexible tethered chain, and several freely jointed chains of equal length each tethered to the cone tip. The simulation results are used to test the validity of a prediction by Maghrebi et al. [Maghrebi et al., Europhys. Lett. 96, 66002 (2011)0295-507510.1209/0295-5075/96/66002; Phys. Rev. E 86, 061801 (2012)1539-375510.1103/PhysRevE.86.061801] that f∝(γ_{∞}-γ_{0})h^{-1}, where γ_{0} and γ_{∞} are universal scaling exponents for the partition function of the tethered polymer for h=0 and h=∞, respectively. The measured functions f(h) are generally consistent with the predictions, with small quantitative discrepancies arising from the approximations employed in the theory. In the case of multiple tethered polymers, the entropic force per polymer is roughly constant, which is qualitatively inconsistent with the predictions.
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J Chromatogr A
January 2025
Waters Corporation, Instrument/Core Research/Fundamental, Milford, MA, 01757, USA. Electronic address:
Significant progress has been made in the last two decades in producing small (<2μm), high-purity, and low-adsorption particles, columns and system hardware, for ultra-high pressure liquid chromatography (UHPLC). Simultaneously, the recent rapid expansion of cell and gene therapies for treating diseases necessitates novel analytical technologies for analyzing large (>2 kbp) plasmid double-stranded (ds) DNA (which encodes for the in vitro transcription (IVT) of single-stranded (ss) mRNA therapeutics) and dsRNAs (related to IVT production impurities) biopolymers. In this context, slalom chromatography (SC), a retention mode co-discovered in 1988, is being revitalized using the most advanced column technologies for improved determination of the critical quality attributes (CQAs) of such new therapeutics.
View Article and Find Full Text PDFBiophys J
January 2025
Department of Chemical Engineering, Columbia University, New York, NY 10027. Electronic address:
Membrane fusion is central to fundamental cellular processes such as exocytosis, when an intracellular machinery fuses membrane-enclosed vesicles to the plasma membrane for contents release. The core machinery components are the SNARE proteins. SNARE complexation pulls the membranes together, but the fusion mechanism remains unclear.
View Article and Find Full Text PDFProc Natl Acad Sci U S A
January 2025
Department of Chemical Engineering, Stanford University, Stanford, CA 94305.
The crowded bacterial cytoplasm is composed of biomolecules that span several orders of magnitude in size and electrical charge. This complexity has been proposed as the source of the rich spatial organization and apparent anomalous diffusion of intracellular components, although this has not been tested directly. Here, we use biplane microscopy to track the 3D motion of self-assembled bacterial genetically encoded multimeric nanoparticles (bGEMs) with tunable size (20 to 50 nm) and charge (-3,240 to +2,700 e) in live cells.
View Article and Find Full Text PDFLangmuir
January 2025
Department of Mechanical Engineering, Imperial College London, South Kensington Campus, London SW7 2BX, United Kingdom.
Engine deposits can reduce performance and increase emissions, particularly for modern direct-injection fuel delivery systems. Surfactants known as deposit control additives (DCAs) adsorb and self-assemble on the surface of deposit precursors to keep them suspended in the fuel. Here, we show how molecular simulations can be used to virtually screen the ability of surfactants to bind to polyaromatic hydrocarbons, comprising a major class of carbonaceous deposits.
View Article and Find Full Text PDFJ Mol Model
January 2025
Department of Natural Sciences, University of Michigan-Dearborn, Dearborn, MI, 48128, USA.
Context: Riboflavin (RF), also known as B2 vitamin, is the precursor to flavin mononucleotide (FMN) and flavin adenine dinucleotide (FAD), two co-enzymes involved in many electron transport processes. Interactions of the isoalloxazine ring, common to all three compounds, are of great interest due to their biological function in flavoproteins and relevance in the transport by the carrier protein leading to development of drug delivery strategies and non-invasive diagnostics techniques. Based on protein crystallographic data, a computational investigation of the interactions in the complexes between lumiflavin, a model compound, and aromatic amino acids, tyrosine and tryptophan, was pursued with the goal of characterizing noncovalent interactions.
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