相关论文: Molecular multiresolution surfaces

Multiscale modeling of material properties has emerged as one of the grand challenges in material science and engineering. We provide a comprehensive, though not exhaustive, overview of the current status of multiscale simulations of…

Soft solids and their surface deformations control the response of many natural and artificial systems. Yet, their underlying properties are vigorously debated, particularly for polymer networks. While molecular-scale theories predict no…

Generative tasks about molecules, including but not limited to molecule generation, are crucial for drug discovery and material design, and have consistently attracted significant attention. In recent years, diffusion models have emerged as…

Lateral diffusion of molecules on surfaces plays a very important role in various biological processes, including lipid transport across the cell membrane, synaptic transmission and other phenomena such as exo- and endocytosis, signal…

An overview of computational methods to describe high-dimensional potential energy surfaces suitable for atomistic simulations is given. Particular emphasis is put on accuracy, computability, transferability and extensibility of the methods…

Capturing molecular knowledge with representation learning approaches holds significant potential in vast scientific fields such as chemistry and life science. An effective and generalizable molecular representation is expected to capture…

One of the most powerful ideas in the study and classification of algebraic varieties is the notion of a model: that is, to single out an object, in the appropriate isomorphism class, with nice properties. This survey aims to define and…

Molecular communication is a biologically-inspired method of communication with attractive properties for microscale and nanoscale devices. In molecular communication, messages are transmitted by releasing a pattern of molecules at a…

We present a new adaptive resolution technique for efficient particle-based multiscale molecular dynamics (MD) simulations. The presented approach is tailor-made for molecular systems where atomistic resolution is required only in spatially…

We are now in an era where we can image details on the surfaces of stars. When resolving stellar surfaces, we see that every surface is uniquely complicated. Each imaged star provides insight into not only the stellar surface structures,…

Spectroscopic techniques are essential tools for determining the structure of molecules. Different spectroscopic techniques, such as Nuclear magnetic resonance (NMR), Infrared spectroscopy, and Mass Spectrometry, provide insight into the…

Rapid advancements in imaging techniques and analytical methods over the past decade have revolutionized our ability to comprehensively probe the biological world at multiple scales, pinpointing the type, quantity, location, and even…

One of the important challenges facing high resolution molecular dynamics calculations is to reproduce biological functions that occur in the macroscopic world and involve macroscopic variables. Some of these functions can be well described…

Nuclear Magnetic Resonance (NMR) spectroscopy is a crucial analytical technique used for molecular structure elucidation, with applications spanning chemistry, biology, materials science, and medicine. However, the frequency resolution of…

Super-resolution is a machine-learning technique in image processing which generates high-resolution images from low-resolution images. Inspired by this approach, we perform a numerical experiment of quantum machine learning, which takes…

We consider a system consisting of a geometric evolution equation for a hypersurface and a parabolic equation on this evolving hypersurface. More precisely, we discuss mean curvature flow scaled with a term that depends on a quantity…

Super-resolution microscopy overcomes the diffraction limit of conventional light microscopy in spatial resolution. By providing novel spatial or spatio-temporal information on biological processes at nanometer resolution with molecular…

In this work, we provide a local classification of certain special classes of surfaces determined by the prescription of the radial mean curvature in terms of the height and angle functions. Moreover, we introduce a special class of…

Molecular simulation is a scientific tool dealing with challenges in material science and biology. This is reflected in a permanent development and enhancement of algorithms within scientific simulation packages. Here, we present…

Photonics has been revolutionized by breakthroughs in optical metasurfaces and layered two-dimensional materials. Yet, integrating these two fields in a singular system has remained challenging. Here, we introduce the concept of van der…