Related papers: Molecular multiresolution surfaces
Molecular Property Prediction (MPP) plays a pivotal role across diverse domains, spanning drug discovery, material science, and environmental chemistry. Fueled by the exponential growth of chemical data and the evolution of artificial…
Metasurfaces represent one of the most vibrant fields of modern science and technology. A metasurface is a complex electromagnetic structure, that is typically deeply subwavelength in thickness, electrically large in transverse size and…
Metasurfaces are nano-structured devices composed of arrays of subwavelength scatterers (or meta-atoms) that manipulate the wavefront, polarization, or intensity of light. Like other diffractive optical devices, metasurfaces suffer from…
In the given paper the algorithm describing original and universal principles of a triangulation of a smooth molecular surface: solvent excluding solvent (SES), received by primary and secondary rolling, and solvent accessible surface (SAS)…
Electrostatic forces play many important roles in molecular biology, but are hard to model due to the complicated interactions between biomolecules and the surrounding solvent, a fluid composed of water and dissolved ions. Continuum model…
We present in this work a new methodology to design kernels on data which is structured with smaller components, such as text, images or sequences. This methodology is a template procedure which can be applied on most kernels on measures…
Molecular dynamics (MD) has become a powerful tool for studying biophysical systems, due to increasing computational power and availability of software. Although MD has made many contributions to better understanding these complex…
The complexity of biological systems and processes, spanning molecular to macroscopic scales, necessitates the use of multiscale simulations to get a comprehensive understanding. Quantum mechanics/molecular mechanics (QM/MM) molecular…
Deep learning is transforming many areas in science, and it has great potential in modeling molecular systems. However, unlike the mature deployment of deep learning in computer vision and natural language processing, its development in…
Machine learning (ML) is transforming all areas of science. The complex and time-consuming calculations in molecular simulations are particularly suitable for a machine learning revolution and have already been profoundly impacted by the…
Correlative light and electron microscopy promises to combine molecular specificity with nanoscale imaging resolution. However, there are substantial technical challenges including reliable co-registration of optical and electron images,…
Diffusive molecular communication (DMC) is envisioned as a promising approach to help realize healthcare applications within bounded biological environments. In this paper, a DMC system within a biological spherical environment is…
There are three fundamental physical processes that gives rise to the morphology of a surface: deposition, surface diffusion and desorption. The characteristics of the interfaces generated by the combination of deposition and surface…
Soft particles such as microgels and core-shell particles can undergo significant and anisotropic deformations when adsorbed to a liquid interface. This, in turn, leads to a complex phase behavior upon compression. Here we develop a…
Defined mathematically as critical points of surface area subject to a volume constraint, constant mean curvatures (CMC) surfaces are idealizations of interfaces occurring between two immiscible fluids. Their behavior elucidates phenomena…
The concept of the surface of a protein in solution, as well of the interface between protein and 'bulk solution', is introduced. The experimental technique of small angle X-ray and neutron scattering is introduced and described briefly.…
Molecule generation, especially generating 3D molecular geometries from scratch (i.e., 3D \textit{de novo} generation), has become a fundamental task in drug designs. Existing diffusion-based 3D molecule generation methods could suffer from…
The multiresponse surface problem is modelled as one of multiobjective stochastic optimisation, and diverse solutions are proposed. Several crucial differences are highlighted between this approach and others that have been proposed.…
Brain cell structure and function reflect neurodevelopment, plasticity and ageing, and changes can help flag pathological processes such as neurodegeneration and neuroinflammation. Accurate and quantitative methods to non-invasively…
Artificial intelligence has demonstrated immense potential in scientific research. Within molecular science, it is revolutionizing the traditional computer-aided paradigm, ushering in a new era of deep learning. With recent progress in…