相关论文: Molecular multiresolution surfaces

The processing and material properties of commercial organic semiconductors, for e.g. fullerenes is largely controlled by their precise arrangements, specially intermolecular symmetries, distances and orientations, more specifically,…

Metasurfaces are promising two-dimensional metamaterials that are engineered to provide unique properties or functionalities absent in naturally occurring homogeneous surfaces. Here, we report a type of metasurface for tailored…

Super-Resolution Microscopy (SRM) is emerging as a powerful and innovative tool for imaging, characterizing, and understanding the structure of Extracellular Vesicles (EVs). By addressing the need for single-particle analysis with the high…

Multiscale and inhomogeneous molecular systems are challenging topics in the field of molecular simulation. In particular, modeling biological systems in the context of multiscale simulations and exploring material properties are driving a…

A new technique for the separation of macromolecules is proposed and investigated. A thin mesh with pores comparable to the radius of gyration of a free chain is used to filter chains according to their length. Without a field it has…

Metasurfaces with linear phase gradients can redirect light beams. We propose controlling both phase and amplitude of a metasurface to extend Snell's law to the realm of complex angles, enabling a non-decaying transmission through opaque…

Microfluidic droplet screens serve as an innovative platform for high-throughput biotechnology, enabling significant advancements in discovery, product optimization, and analysis. This review sheds light on the emerging trend of interaction…

This paper proposes a method for computing the visible occluding contours of subdivision surfaces. The paper first introduces new theory for contour visibility of smooth surfaces. Necessary and sufficient conditions are introduced for when…

Designing new molecules with a set of predefined properties is a core problem in modern drug discovery and development. There is a growing need for de-novo design methods that would address this problem. We present MolecularRNN, the graph…

In multi-resolution simulations, different system components are simultaneously modelled at different levels of resolution, these being smoothly coupled together. In the case of enzyme systems, computationally expensive atomistic detail is…

Efficiently capturing the long-range patterns in sequential data sources salient to a given task -- such as classification and generative modeling -- poses a fundamental challenge. Popular approaches in the space tradeoff between the memory…

This work tackles the challenging task of achieving real-time novel view synthesis for reflective surfaces across various scenes. Existing real-time rendering methods, especially those based on meshes, often have subpar performance in…

We present multiscale models of cancer tumor invasion with components at the molecular, cellular, and tissue levels. We provide biological justifications for the model components, present computational results from the model, and discuss…

A model of randomly distributed overlapping spheres of different radii is represented to describe a heterogeneous porous medium. Two-particle correlation function of the relative position of pores of different radii in the medium space was…

Hyperspectroscopy is a new method of surface image taking, providing simultaneously high position and spectral resolutions which allow one to make some conclusions about chemical compositions of the surfaces. We are now studying…

The molecular large language models have garnered widespread attention due to their promising potential on molecular applications. However, current molecular large language models face significant limitations in understanding molecules due…

Machine learning and deep learning have been used extensively to classify physical surfaces through images and time-series contact data. However, these methods rely on human expertise and entail the time-consuming processes of data and…

Composition is a powerful principle for systems biology, focused on the interfaces, interconnections, and orchestration of distributed processes to enable integrative multiscale simulations. Whereas traditional models focus on the structure…

The bulk-surface wave pinning model is a reaction-diffusion system for studying cell polarisation. It is constituted by a surface reaction-diffusion equation, coupled to a bulk diffusion equation with a non-linear boundary condition. Cell…

We propose a second version of the van der Waals density functional (vdW-DF2) of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)], employing a more accurate semilocal exchange functional and the use of a large-N asymptote gradient…