We show that the actual diffusive dynamics, governing the momentum relaxation of a polymer molecule, and described by a Fokker-Planck equation, may be replaced by a BGK-type relaxation dynamics without affecting the slow (Smoluchowski) dynamics in configuration space. Based on the BGK-type description, we present a lattice-Boltzmann (LB) based direct discretization approach for the phase-space description of inertial polymer dynamics. We benchmark this formulation by determining the bulk rheological properties for both steady and time-dependent shear and extensional flows at moderate to large Weissenberg numbers. Finally, we compare the usefulness of the different discrete velocity models, typically used in the LB framework, for solving diffusive dynamics based on the Fokker-Planck equation.
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http://dx.doi.org/10.1103/PhysRevE.88.013301 | DOI Listing |
Biomacromolecules
January 2025
Polymer Research Centre and Centre for Advanced Functional Materials, Department of Chemical Sciences, Indian Institute of Science Education and Research Kolkata, Nadia, Mohanpur 741246, West Bengal, India.
The present investigation aims to develop a reactive oxygen species (ROS) and esterase-responsive biodegradable mannosylated polyurethane to effectively deliver the encapsulated antileishmanial drug amphotericin B (AmB) selectively to infected macrophage cells. Owing to suitable amphiphilic balance, the as-synthesized glycosylated polyurethane () with aryl boronic ester-based diol () moiety as ROS-trigger, water-soluble mannose pendants, and fluorescent 4,4-difluoro-4-bora-3a,4a-diaza--indacene (BODIPY) chain ends for bioimaging formed nanoaggregates in an aqueous medium as confirmed by H NMR spectroscopy, dynamic light scattering (DLS), field emission scanning electron microscopy (FESEM), transmission electron microscopy (TEM), and critical aggregation concentration (CAC) measurements. Aided by two endogenous stimuli present in phagolysosome, ROS and esterase, AmB-encapsulated polymeric nanoaggregates as drug delivery vehicles achieved an efficient reduction of both and intracellular amastigote burden compared to the free AmB.
View Article and Find Full Text PDFSci Adv
January 2025
Department of Chemical Engineering, University of Michigan, Ann Arbor, MI 48109, USA.
Particle elasticity has widely been established to substantially influence immune cell clearance and circulation time of vascular-targeted carriers (VTCs). However, prior studies have primarily investigated interactions with macrophages, monocytic cell lines, and in vivo murine models. Interactions between particles and human neutrophils remain largely unexplored, although they represent a critical aspect of VTC performance.
View Article and Find Full Text PDFAlzheimers Dement
December 2024
Houston Methodist Research Institute, Houston, TX, USA.
Background: Findings have demonstrated that mitochondrial dysfunction is vital to Alzheimer's Disease (AD) pathogenesis and progression. This study explored an innovative treatment strategy involving transfer of polymer-functionalized, healthy mitochondria to AD neurons. We hypothesized that this organelle transplantation approach would restore mitochondrial function and bioenergetics, preventing aberrant neuronal dynamics associated with AD.
View Article and Find Full Text PDFAlzheimers Dement
December 2024
Centre for Brain Research, Indian Institute of Science, Bangalore, Karnataka, India.
Background: F-actin plays crucial roles in establishment and maintenance of synapses including post synaptic density organization, facilitation of vesicle trafficking, anchoring of postsynaptic receptors, and involvement in translational machinery. Proteomic analysis of actin-interacting proteins revealed the interaction of PSD-95 with actin in synaptosomes from brain cortex of APP/PS1 mice. PSD-95 functions as a critical scaffold for the assembly of neurotransmitter receptors at the synapse, playing a pivotal role in regulating synaptic strength and plasticity.
View Article and Find Full Text PDFJ Chem Phys
January 2025
Division of Energy, Matter and Systems, School of Science and Engineering, University of Missouri-Kansas City, Kansas City, Missouri 64110, USA.
Developing efficient path integral (PI) methods for atomistic simulations of vibrational spectra in heterogeneous condensed phases and interfaces has long been a challenging task. Here, we present the h-CMD method, short for hybrid centroid molecular dynamics, which combines the recently introduced fast quasi-CMD (f-QCMD) method with fast CMD (f-CMD). In this scheme, molecules that are believed to suffer more seriously from the curvature problem of CMD, e.
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