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Fully Atomistic Molecular Dynamics Simulation of Ice Nucleation Near an Antifreeze Protein.
J Am Chem Soc
January 2025
Department of Materials Science and Engineering, City University of Hong Kong, Hong Kong, Kowloon 999077, China.
Heterogeneous ice nucleation is a widespread phenomenon in nature. Despite extensive research on ice nucleation near biological antifreeze proteins, a probe for ice nucleation and growth processes at the atomic level is still lacking. Herein, we present simulation evidence of the heterogeneous ice nucleation process on the ice-binding surface (IBS) of the antifreeze protein (TmAFP).
View Article and Find Full Text PDFRich Phase Behaviors of One-Dimensional Interfacial Water via Tuning Interfacial Water-Solid Interaction.
J Phys Chem Lett
January 2025
Department of Materials Science & Engineering, City University of Hong Kong, Kowloon, Hong Kong.
Despite numerous studies of water structures at the two-dimensional water-solid interfaces, much less is known about the phase behaviors of water at the one-dimensional (1D) liquid-solid interface. In this work, the 1D interfacial water phase behavior on the outer surface of carbon nanotube-like (CNT-like) models is studied by tuning the Lennard-Jones potential parameter ε of the surface atoms at various temperatures. Extensive molecular dynamics simulations show that ice nanotubes (INTs) can be spontaneously formed on CNT-like model surfaces without nanoconfinement.
View Article and Find Full Text PDFRevisiting the in-plane and in-channel diffusion of lithium ions in a solid-state electrolyte at room temperature through neural network-assisted molecular dynamics simulations.
Phys Chem Chem Phys
January 2025
Guizhou Provincial Key Laboratory of Computing and Network Convergence, School of Information, Guizhou University of Finance and Economics, Guiyang, Guizhou 550025, P. R. China.
Developing superionic conductor (SIC) materials offers a promising pathway to achieving high ionic conductivity in solid-state electrolytes (SSEs). The LiGePS (LGPS) family has received significant attention due to its remarkable ionic conductivity among various SIC materials. molecular dynamics (AIMD) simulations have been extensively used to explore the diffusion behavior of Li ions in LiGePS.
View Article and Find Full Text PDFTripodal Triptycenes as a Versatile Building Block for Highly Ordered Molecular Films and Self-Assembled Monolayers.
Acc Chem Res
January 2025
Laboratory for Chemistry and Life Science (CLS), Institute of Integrated Research, Institute of Science Tokyo, 4259 Nagatsuta, Midori-ku, Yokohama 226-8501, Japan.
ConspectusThe design of properties and functions of molecular assemblies requires not only a proper choice of building blocks but also control over their packing arrangements. A highly versatile unit in this context is a particular type of triptycene with substituents at the 1,8,13-positions, called tripodal triptycene, which offers predictable molecular packing and multiple functionalization sites, both at the opposite 4,5,16- or 10 (bridgehead)-positions. These triptycene building blocks are capable of two-dimensional (2D) nested hexagonal packing, leading to the formation of 2D sheets, which undergo one-dimensional (1D) stacking into well-defined "2D+1D" structures.
View Article and Find Full Text PDFA novel super-resolution STED microscopy analysis approach to observe spatial MCU and MICU1 distribution dynamics in cells.
Biochim Biophys Acta Mol Cell Res
January 2025
Molecular Biology and Biochemistry, Gottfried Schatz Research Center, Medical University of Graz, Neue Stiftingtalstraße 6/4 EAST, 8010 Graz, Austria; BioTechMed, Graz, Austria. Electronic address:
The uptake of Ca by mitochondria is an important and tightly controlled process in various tissues. Even small changes in the key proteins involved in this process can lead to significant cellular dysfunction and, ultimately, cell death. In this study, we used stimulated emission depletion (STED) microscopy and developed an unbiased approach to monitor the sub-mitochondrial distribution and dynamics of the mitochondrial calcium uniporter (MCU) and mitochondrial calcium uptake 1 (MICU1) under resting and stimulated conditions.
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