Molecular Dynamics Simulations Demonstrate Reduced Antibiotic Affinity to Mirror Bacterial Targets. [PDF]
Comput Struct Biotechnol JFady PE, Ciccone J.
europepmc +1 more source
GeS as an Emerging OTS Material: Atomic Structure and Modeling of ON/OFF Switching
Advanced Functional Materials, EarlyView.The structural puzzle of glassy GeS, an advanced memory‐selector material, has finally been disentangled, revealing a patchwork of mixed tetrahedral and trigonal species. Under a high electric field, over‐ and under‐coordinated Ge and S defects, together with three‐membered rings, form an interconnected network associated with localized and extended ...
Andrey Tverjanovich +13 more
wiley +1 more source
Advanced Functional Materials, EarlyView.A pioneering magnetogenetic toolkit enables non‐invasive, precise spatiotemporal modulation of intracellular Wnt/β‐catenin signaling. Functionalized magnetic nanoparticles (MNPs@E/EC15) target cellular E‐cadherins to generate localized magnetomechanical forces under low‐intensity magnetic fields.
Christian Castro‐Hinojosa +7 more
wiley +1 more source
Special Issue "Molecular Dynamics Simulations and Structural Analysis of Protein Domains (2nd Edition)". [PDF]
Int J Mol Scide Brevern AG.
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Configuration‐Encoded Cell Alignment by Light‐Gated Silicon Photovoltaic Microcell Arrays
Advanced Functional Materials, EarlyView.Light‐gated silicon photovoltaic microcells convert pulsed illumination into localized electrical cues. Arranging otherwise similar microcells into four‐lobed, six‐lobed, or circular patterns directs fibroblasts into corresponding local arrangements without wired stimulation.
Yifan Tao +7 more
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Thermal and Mechanical Behavior of Polyimide-Polyurea Copolymers: Insights from Molecular Dynamics Simulations. [PDF]
Polymers (Basel)Ma S +6 more
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Advanced Functional Materials, EarlyView.All‐epitaxial and scalable ferromagnetic/non‐magnetic Fe5−xGeTe2/WSe2 van der Waals (vdW) heterostructures exhibiting room‐temperature magnetism and perpendicular magnetic anisotropy (PMA) are realized. The system displays proximity‐tuned magnetic anisotropy, thickness‐dependent unconventional Hall effects, and temperature‐dependent sign reversal of ...
Hua Lv +15 more
wiley +1 more source
Deep learning of position-dependent diffusivity from umbrella sampling molecular dynamics simulations. [PDF]
J Chem PhysHarris J, Roux B.
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Exceptional Electro‐Optic Coefficient Unlocked via Polarization Swaying in KNbO3 Thin Films
Advanced Functional Materials, EarlyView.We present the largest reported electro‐optic response in any material to date, guided by a new design principle that exploits ultralow coercive field polarization swaying enabled by low‐symmetry ferroelectric phases in monoclinic KNbO3 thin films for energy‐efficient classical and quantum photonic integrated circuits. ABSTRACT The electro‐optic effect
Sankalpa Hazra +11 more
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Endosomal Escape of siRNA Polyplexes: A Molecular Dynamics Perspective on Underlying Mechanisms
Advanced Functional Materials, EarlyView.Molecular dynamics simulations reveal distinct endosomal escape mechanisms of siRNA nanoparticles, ranging from electrostatic membrane attachment to hydrophobic membrane fusion. Hydrophobic residues and anionic endosomal lipids emerge as key determinants of membrane disruption, linking molecular interactions to experimental delivery performance and ...
Katharina M. Steinegger +5 more
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