Related papers: The minimal molecular surface
In the present paper, an integrated paradigm for topology optimization on complex surfaces with arbitrary genus is proposed. The approach is constructed based on the two-dimensional (2D) Moving Morphable Component (MMC) framework, where a…
Using a coarse molecular-dynamics (CMD) approach with an appropriate choice of coarse variable (order parameter), we map the underlying effective free-energy landscape for the melting of a crystalline solid. Implementation of this approach…
Low-profile patterned plasmonic surfaces are synergized with a broad class of silicon microstructures to greatly enhance near-field nanoscale imaging, sensing, and energy harvesting coupled with far-field free-space detection. This concept…
Earlier, normalization conditions for the columns of the PCM (Polarized Continuum Model) were determined and a method of enlarged surface meshes was developed. We developed similar methods for the COSMO (COnductor like Screening MOdel).…
We present a continuum model trained on molecular dynamics (MD) simulations for cellular membranes composed of an arbitrary number of lipid types. The model is constructed within the formalism of dynamic density functional theory and can be…
The starting point in quantitative susceptibility mapping (QSM) is a theoretical model that is used to map susceptibility distributions from magnetic field measurements. It requires regularisation techniques to avoid artefacts in the…
Markov state models (MSMs) have been widely used to analyze computer simulations of various biomolecular systems. They can capture conformational transitions much slower than an average or maximal length of a single molecular dynamics (MD)…
We present a general procedure to introduce electronic polarization into classical Molecular Dynamics (MD) force-fields using a Neural Network (NN) model. We apply this framework to the simulation of a solid-liquid interface where the…
Molecular dynamics (MD) simulations are widely used to study biological systems, where water molecules often play a critical role in protein-ligand interactions. In conventional MD preparation protocols, water molecules are typically added…
Nanobodies are small antibody fragments derived from camelids that selectively bind to antigens. These proteins have marked physicochemical properties that support advanced therapeutics, including treatments for SARS-CoV-2. To realize their…
Simplified representations of macromolecules help in rationalising and understanding the outcome of atomistic simulations, and serve to the construction of effective, coarse-grained models. The number and distribution of coarse-grained…
This master thesis introduces the idea of dynamic cutoffs in molecular dynamics simulations, based on the distance between particles and the interface, and presents a solution for detecting interfaces in real-time. Our dynamic cutoff method…
A minimal surface in a random environment (MSRE) is a surface which minimizes the sum of its elastic energy and its environment potential energy, subject to prescribed boundary conditions. Apart from their intrinsic interest, such surfaces…
I review single-molecule experiments (SME) in biological physics. Recent technological developments have provided the tools to design and build scientific instruments of high enough sensitivity and precision to manipulate and visualize…
In the past decade, variational implicit solvation models (VISM) have achieved great success in solvation energy predictions. However, all existing VISMs in literature lack the uniqueness of an energy minimizing solute-solvent interface and…
In this paper, a novel low-complexity detection algorithm for spatial modulation (SM), referred to as the minimum-distance of maximum-length (m-M) algorithm, is proposed and analyzed. The proposed m-M algorithm is a smart searching method…
Markov state models (MSMs) have been successful in computing metastable states, slow relaxation timescales and associated structural changes, and stationary or kinetic experimental observables of complex molecules from large amounts of…
Surface plasmon resonances of metallic nanostructures offer great opportunities to guide and manipulate light on the nanoscale. In the design of novel plasmonic devices, a central topic is to clarify the intricate relationship between the…
The biomolecules in and around a living cell -- proteins, nucleic acids, lipids, carbohydrates -- continuously sample myriad conformational states that are thermally accessible at physiological temperatures. Simultaneously, a given…
Face recognition has achieved great progress owing to the fast development of the deep neural network in the past a few years. As an important part of deep neural networks, a number of the loss functions have been proposed which…