Related papers: The minimal molecular surface
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…
Due to particle conservation, Canonical Molecular Dynamics (MD) simulations fail in the description of surface phase transitions involving coverage or lateral density changes. However, a step on the surface can act effectively as a source…
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.…
Metasurfaces are an emerging platform for manipulating light on a two-dimensional plane. Existing metasurfaces comprise arrays of optical resonators such as plasmonic antennas or high-index nanorods. In this letter, we describe a new…
The Constrained Minimal Supersymmetric Standard Model (CMSSM) is one of the simplest and most widely-studied supersymmetric extensions to the standard model of particle physics. Nevertheless, current data do not sufficiently constrain the…
New solutions to the classical equations of motion of a bosonic matrix-membrane are given. Their continuum limit defines 3-manifolds (in Minkowski space) whose mean curvature vanishes. Part of the construction are minimal surfaces in S^7,…
In this article, microscopic understanding of the surface tension are provided, which needs basic knowledge of thermodynamics, statistical mechanics as well as continuum mechanics. By introducing the intermolecular interaction potential and…
In Multiple-Input Multiple-Output (MIMO) systems, Sphere Decoding (SD) can achieve performance equivalent to full search Maximum Likelihood (ML) decoding, with reduced complexity. Several researchers reported techniques that reduce the…
Localized surface plasmons (LSPs) are collective oscillations of free electrons in metal nanoparticles that confine electromagnetic waves into subwavelength regions, making them an ideal platform for light-matter coupling. To design and…
The accurate description of molecule-surface interactions requires a detailed knowledge of the underlying potential-energy surface (PES). Recently, neural networks (NNs) have been shown to be an efficient technique to accurately interpolate…
Small-molecule identification from tandem mass spectrometry (MS/MS) remains a bottleneck in untargeted settings where spectral libraries are incomplete. While deep learning offers a solution, current approaches typically fall into two…
Molecular Dynamics (MD) is a powerful computational microscope for probing protein functions. However, the need for fine-grained integration and the long timescales of biomolecular events make MD computationally expensive. To address this,…
In this article, we apply the binary level set method to the Variational Implicit Solvent Model (VISM), which is a theoretical and computational tool to study biomolecular systems with complex topology. Central in VISM is an effective free…
The development of neuromorphic hardware and modeling of biological neural networks requires algorithms with local learning rules. Artificial neural networks using local learning rules to perform principal subspace analysis (PSA) and…
A new methodology for micromagnetic simulations of magnetic nanocomposites is presented. The methodology is especially suitable for simulations of two-phase composites consisting of magnetically hard inclusions in a soft magnetic matrix…
Molecular docking is an essential tool for drug design. It helps the scientist to rapidly know if two molecules, respectively called ligand and receptor, can be combined together to obtain a stable complex. We propose a new multi-objective…
One of the main applications of electromagnetic metasurfaces (MSs) is to tailor spatial field distributions. The radiation pattern of a given source can be desirably modified upon reflection on an MS having proper spatial modulation of its…
This is a preliminary note on a family of minimal surfaces in the 3-sphere defined by a compatible fourth order equation. The minimal surfaces are geometrically characterized either by having a surface of revolution like induced metric, or…
In this thesis, we present various contributions to the study of free boundary minimal surfaces. After introducing some basic tools and discussing some delicate aspects related to the definition of Morse index when allowing for a contact…
We propose a novel molecular fingerprint-based variational autoencoder applied for molecular generation on real-world drug molecules. We define more suitable and pharma-relevant baseline metrics and tests, focusing on the generation of…