相关论文: Interaction at a Distance: Xenon Migration in Mb
Despite the fundamental importance of solid-solid transformations in many technologies, the microscopic mechanisms remain poorly understood. Here, we explore the atomistic mechanisms at the migrating interface during solid-solid phase…
ATP-binding cassette (ABC) transporters are integral membrane proteins that mediate the exchange of diverse substrates across membranes powered by ATP hydrolysis. We report results of coarse-grained dynamical simulations performed for the…
A key factor influencing a drug's efficacy is its residence time in the binding pocket of the host protein. Using atomistic computer simulation to predict this residence time and the associated dissociation process is a desirable but…
Low-angle grain boundaries (LAGBs) are often regarded as penetrable interfaces to dislocation motion, yet recent studies suggest they can also act as strong barriers. The origin of this duality remains debated, particularly regarding the…
Background: Living cells of many types need to move in response to external stimuli in order to accomplish their functional tasks; these tasks range from wound healing to immune response to fertilization. While the directional motion is…
In tissues, cells in direct physical contact with each other can exchange ions or molecules via protein clusters called gap junctions that form channels across the membranes of adjacent cells. Here, we use a simplified biomimetic approach,…
We show that MLP layers in transformer language models perform binary routing of continuous signals: the decision of whether a token needs nonlinear processing is well-captured by binary neuron activations, even though the signals being…
We study the Grain Boundary (GB) migration based on the underlying disconnection structure and mechanism. Disconnections are line defects that lie solely within a GB and are characterized by both a Burgers vector and a step height, as set…
Motor-proteins are responsible for transport inside cells. Harnessing their activity is key towards developing new nano-technologies, or functional biomaterials. Cytoskeleton-like networks, recently tailored in vitro, result from the…
The migration behaviors of cancer cells are known to be heterogeneous. However, the interplay between the adhesion interactions, dynamical shape changes and fluid flows in regulating cell migration heterogeneity and plasticity during cancer…
The mechanisms controlling the transport of proteins across the Golgi stack of mammalian and plant cells is the subject of intense debate, with two models, cisternal progression and inter-cisternal exchange, emerging as major contenders. A…
Atomic migration from metallic contacts, and subsequent filament formation, is recognised as a prevailing mechanism leading to resistive switching in memristors based on two-dimensional materials (2DMs). This study presents a detailed…
We report lasing of moir\'e trapped interlayer excitons (IXs) by integrating a pristine hBN-encapsulated MoSe$_2$/WSe$_2$ heterobilayer into a high-$Q$ ($>10^4$) nanophotonic cavity. We control the cavity-IX detuning using a magnetic field…
Cells control the size and organization of biomolecular condensates formed by liquid-liquid phase separation (LLPS), but multiple mechanisms likely contribute to this control and remain to be fully elucidated. Here we propose a…
The extra-cellular microenvironment has a fundamental role in tumor growth and progression, strongly affecting the migration strategies adopted by single cancer cells during metastatic invasion. In this study, we use a novel microfluidic…
The diffusional dynamics and vibrational spectroscopy of molecular hydrogen (H$_2$) in myoglobin (Mb) is characterized. Hydrogen has been implicated in a number of physiologically relevant processes, including cellular aging or…
Nonlinear behavior in the hopping transport of interacting charges enables reconfigurable logic in disordered dopant network devices, where voltages applied at control electrodes tune the relation between voltages applied at input…
We investigated the translation of a protein through model nanopores using coarse-grained (CG) non-equilibrium molecular dynamics (NEMD) simulations and compared the mobilities with those obtained from previous coarse-grained equilibrium…
Pristine bilayer graphene behaves in some instances as an insulator with a transport gap of a few meV. This behaviour has been interpreted as the result of an intrinsic electronic instability induced by many-body correlations. Intriguingly,…
Rebinding kinetics of molecular ligands plays a critical role in biomachinery, from regulatory networks to protein transcription, and is also a key factor for designing drugs and high-precision biosensors.In this study, we investigate…