In this work, we propose a generalized Langevin equation-based model to describe the lateral diffusion of a protein in a lipid bilayer. The memory kernel is represented in terms of a viscous (instantaneous) and an elastic (noninstantaneous) component modeled through a Dirac δ function and a three-parameter Mittag-Leffler type function, respectively. By imposing a specific relationship between the parameters of the three-parameter Mittag-Leffler function, the different dynamical regimes-namely ballistic, subdiffusive, and Brownian, as well as the crossover from one regime to another-are retrieved. Within this approach, the transition time from the ballistic to the subdiffusive regime and the spectrum of relaxation times underlying the transition from the subdiffusive to the Brownian regime are given. The reliability of the model is tested by comparing the mean-square displacement derived in the framework of this model and the mean-square displacement of a protein diffusing in a membrane calculated through molecular dynamics simulations.
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http://dx.doi.org/10.1016/j.bpj.2021.09.033 | DOI Listing |
Expert Rev Pharmacoecon Outcomes Res
January 2025
Merck & Co. Inc, Rahway, NJ, USA.
Background: We evaluated UK nurses' preferences for pediatric hexavalent vaccine attributes.
Research Design And Methods: In a discrete-choice experiment study, 150 nurses chose between 2 hypothetical pediatric hexavalent vaccines with varying attribute levels (device type, plastic in packaging, time on the market, and time the vaccine can stay safely at room temperature) in a series of choice questions. Using random-parameters logit-model estimates, conditional relative attribute importance (CRAI) and odds ratios (ORs) were calculated.
Polymers (Basel)
January 2025
Department of Chemistry and Pharmacy, Interdisciplinary Center for Molecular Materials, Friedrich-Alexander Universität Erlangen-Nürnberg, Egerlandstr. 3, 91058 Erlangen, Germany.
pH-responsive polyamidoamine (PAMAM) dendrimers are used as well-defined building blocks to design light-switchable nano-assemblies in solution. The complex interplay between the photoresponsive di-anionic azo dye Acid Yellow 38 (AY38) and the cationic PAMAM dendrimers of different generations is presented in this study. Electrostatic self-assembly involving secondary dipole-dipole interactions provides well-defined assemblies within a broad size range (10 nm-1 μm) with various shapes.
View Article and Find Full Text PDFACS Nano
January 2025
School of Electrical Engineering, Korea University, Seoul 02841, Republic of Korea.
Organic photodiodes (OPDs) are a significant focus for the next-generation of light-detection technologies. However, organic semiconductors in OPDs still face key challenges, such as low carrier mobilities and limited efficiency in generating photon-induced signals, which affect the detectable resolution and dynamic range. In this study, the characterization of the interaction between organic polymeric bulk heterojunctions and two-dimensional (2D) transition metal dichalcogenides (MoS) reveals an enhancement in photocurrent due to improved photogeneration dynamics (e.
View Article and Find Full Text PDFGround Water
January 2025
School of Earth Sciences, University of Western Australia, Perth, Australia.
In simulations of groundwater flow through dipping aquifers, layers of model cells are often "deformed" to follow the top and bottom elevations of the aquifers. When this approach is used in MODFLOW, adjacent cells within the same model layer are vertically offset from one another, and the standard conductance-based (two-point) formulation for flow between cells does not rigorously account for these offsets. The XT3D multi-point flow formulation in MODFLOW 6 is designed to account for geometric irregularities in the grid, including vertical offsets, and to provide accurate results for both isotropic and anisotropic groundwater flow.
View Article and Find Full Text PDFPhys Chem Chem Phys
January 2025
Univ. Bordeaux, CNRS, Bordeaux INP, ISM, UMR5255, F-33400 Talence, France.
Molecular dynamics simulations are performed to investigate the influence of isotope substitutions on the Eley-Rideal recombination dynamics of hydrogen isotopes from the (100) and (110) surfaces of tungsten. Dissipation of electrons and phonons is taken into account by, respectively, the local density friction approximation and the general Langevin oscillator, effective models which have been intensively used in recent years. As the coupling to surface phonons and electrons might be altered by the mass combination, the main objective of the paper is to assess the role of dissipation to the surface in the course of abstraction.
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