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Computational Insights into Membrane Disruption by Cell-Penetrating Peptides.
J Chem Inf Model
January 2025
Unit of Biophysics, Department of Biochemistry and Molecular Biology, Facultat de Medicina, Av. Can Domènech s/n, Universitat Autònoma de Barcelona, 08193 Cerdanyola del Vallès, Catalonia, Spain.
Cell-penetrating peptides (CPPs) can translocate into cells without inducing cytotoxicity. The internalization process implies several steps at different time scales ranging from microseconds to minutes. We combine adaptive Steered Molecular Dynamics (aSMD) with conventional Molecular Dynamics (cMD) to observe nonequilibrium and equilibrium states to study the early mechanisms of peptide-bilayer interaction leading to CPPs internalization.
View Article and Find Full Text PDFDynamical arrest for globular proteins with patchy attractions.
Soft Matter
January 2025
Division of Physical Chemistry, Department of Chemistry, Lund University, PO Box 124, SE-221 00 Lund, Sweden.
Attempts to use colloid science concepts to better understand the dynamic properties of concentrated or crowded protein solutions are challenging due to the fact that globular proteins generally have heterogeneous surfaces that result in anisotropic or patchy contributions to their interaction potential. This is particularly difficult when targeting non-equilibrium transitions such as glass and gel formation in concentrated protein solutions. Here we report a systematic study of the reduced zero shear viscosity of the globular protein -crystallin, an eye lens protein that plays a vital role in vision-related phenomena such as cataract formation or presbyopia, and compare the results to the existing structural and dynamic data.
View Article and Find Full Text PDFProbing quantum floating phases in Rydberg atom arrays.
Nat Commun
January 2025
Department of Physics and Astronomy, University of California, Riverside, CA, USA.
The floating phase, a critical incommensurate phase, has been theoretically predicted as a potential intermediate phase between crystalline ordered and disordered phases. In this study, we investigate the different quantum phases that arise in ladder arrays comprising up to 92 neutral-atom qubits and experimentally observe the emergence of the quantum floating phase. We analyze the site-resolved Rydberg state densities and the distribution of state occurrences.
View Article and Find Full Text PDFSpontaneous heat current and ultra-high thermal rectification in asymmetric graphene: a molecular dynamics simulation.
Nanotechnology
January 2025
Department of Electrical and Computer Engineering, Nazarbayev University, Nazarbayev University, Astana, Kazakhstan, Astana, 010000, KAZAKHSTAN.
Non-equilibrium molecular dynamics (NEMD) simulations reveal the existence of a spontaneous heat current (SHC) in the absence of a temperature gradient and demonstrate ultra-high thermal rectification in asymmetric trapezoid-shaped graphene. These unique properties have potential applications in power generation and thermal circuits, functioning as thermal diodes. Our findings also show the presence of negative and zero thermal conductivity in this system.
View Article and Find Full Text PDFTunnel barriers for Fe-based spin valves providing high spin-polarized current.
Phys Chem Chem Phys
January 2025
King Abdullah University of Science and Technology (KAUST), Physical Science and Engineering Division (PSE), Thuwal 23955-6900, Saudi Arabia.
Employing density functional theory for ground state quantum mechanical calculations and the non-equilibrium Green's function method for transport calculations, we investigate the potential of CdS, ZnS, CdZnS, and ZnCdS as tunnel barriers in magnetic tunnel junctions for spintronics. Based on the finding that the valence band edges of these semiconductors are dominated by p orbitals and the conduction band edges by s orbitals, we show that symmetry filtering of the Bloch states in magnetic tunnel junctions with Fe electrodes results in high tunneling magnetoresistances and high spin-polarized current (up to two orders of magnitude higher than in the case of the Fe/MgO/Fe magnetic tunnel junction).
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