Related papers: The minimal molecular surface
The cell cortex, a thin film of active material assembled below the cell membrane, plays a key role in cellular symmetry breaking processes such as cell polarity establishment and cell division. Here, we present a minimal model of the…
We propose a multiscale computational method for thin-layer flows of complex fluids, termed the synchronized molecular dynamics (SMD) method, which directly couples local molecular dynamics (MD) simulations with a macroscopic lubrication…
Supported Lipid Bilayers (SLBs) are model membranes formed at solid substrate surfaces. This architecture renders the membrane experimentally accessible to surface sensitive techniques used to study their properties, including Atomic Force…
Image modeling and simulation are critical to extending the limits of leading edge lithography technologies used for IC making. Simultaneous source mask optimization (SMO) has become an important objective in the field of computational…
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…
The generalization of photon spheres by considering the trajectories of massive particles leads to the definition of Massive Particle Surfaces (MPS). These surfaces are built with the trajectories of massive particles, and have a partial…
The method of fundamental solution (MFS) is an efficient meshless method for solving a boundary value problem in an exterior unbounded domain. The numerical solution obtained by the MFS is accurate, while the corresponding matrix equation…
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…
In conventional optical microscopes, image contrast of objects mainly results from the differences in light intensity and/or color. Muller matrix optical microscopes (MMMs), on the other hand, can provide significantly enhanced image…
We address the investigation of the solvation properties of the minimal orientational model for water, originally proposed by Bell and Lavis. The model presents two liquid phases separated by a critical line. The difference between the two…
A multiscale QM/classical approach is presented, that is able to model the optical properties of complex nanostructures composed of a molecular system adsorbed on metal nanoparticles. The latter are described by a combined…
Low-mass galaxies provide a powerful tool with which to investigate departures from the standard cosmological paradigm in models that suppress the abundance of small dark matter structures. One of the simplest metrics that can be used to…
The Material Point Method (MPM) is a hybrid Eulerian Lagrangian simulation technique for solid mechanics with significant deformation. Structured background grids are commonly employed in the standard MPM, but they may give rise to several…
In this paper, Sphere Decoding (SD) algorithms for Spatial Modulation (SM) are developed to reduce the computational complexity of Maximum-Likelihood (ML) detectors. Two SDs specifically designed for SM are proposed and analysed in terms of…
Nuclear Magnetic Resonance (NMR) spectroscopy is one of the most powerful and widely used tools for molecular structure elucidation in organic chemistry. However, the interpretation of NMR spectra to determine unknown molecular structures…
Unraveling the relation between the chemical structure of small drug-like compounds and their rate of passive permeation across lipid membranes is of fundamental importance for pharmaceutical applications. The elucidation of a comprehensive…
Continuum models to handle solvent and electrolyte effects in an effective way have a long tradition in quantum-chemistry simulations and are nowadays also being introduced in computational condensed-matter and materials simulations. A key…
In drug-discovery-related tasks such as virtual screening, machine learning is emerging as a promising way to predict molecular properties. Conventionally, molecular fingerprints (numerical representations of molecules) are calculated…
Biomolecular condensates help organize the cell cytoplasm and nucleoplasm into spatial compartments with different chemical compositions. A key feature of such compositional patterning is the local enrichment of enzymatically active…
Multidimensional scaling (MDS) is a family of methods that embed a given set of points into a simple, usually flat, domain. The points are assumed to be sampled from some metric space, and the mapping attempts to preserve the distances…