Related papers: The minimal molecular surface
The problem of finding of analytical gradients (derivatives over atoms coordinates) of solvation energies can be decomposed on two subtasks: at the first stage we search for parameters of the superficial devices (three coordinates, three…
The generalization of matrix product states (MPS) to continuous systems, as proposed in the breakthrough paper [F. Verstraete, J.I. Cirac, Phys. Rev. Lett. 104, 190405(2010)], provides a powerful variational ansatz for the ground state of…
With the aim of uncovering viable regions of parameter space in deflected mirage mediation (DMM) models of supersymmetry breaking, we study the landscape of particle mass hierarchies for the lightest four non-Standard Model states for DMM…
Atomic force microscopy (AFM or SPM) imaging is one of the best matches with machine learning (ML) analysis among microscopy techniques. The digital format of AFM images allows for direct utilization in ML algorithms without the need for…
Blind source separation (BSS) algorithms are unsupervised methods, which are the cornerstone of hyperspectral data analysis by allowing for physically meaningful data decompositions. BSS problems being ill-posed, the resolution requires…
The interaction of mass-selected atomic clusters and nanoparticles with surfaces attracts strong interest in view of fundamental research and technological applications. Understanding dynamics of the deposition process is important for…
Therapeutic peptides show promise in targeting previously undruggable binding sites, with recent advancements in deep generative models enabling full-atom peptide co-design for specific protein receptors. However, the critical role of…
Metasurfaces have been proposed as a new paradigm to manipulate light and improve light-matter interactions. Conventional metasurfaces are restricted to the loss of materials, limiting their performance ceiling. Here, the loss of metallic…
Investigation of well-motivated parameter space in the theories of Beyond the Standard Model (BSM) plays an important role in new physics discoveries. However, a large-scale exploration of models with multi-parameter or equivalent solutions…
A surface moving mesh method is presented for general surfaces with or without explicit parameterization. The method can be viewed as a nontrivial extension of the moving mesh partial differential equation method that has been developed for…
We employ a multiscale approach to model the translocation of biopolymers through nanometer size pores. Our computational scheme combines microscopic Langevin molecular dynamics (MD) with a mesoscopic lattice Boltzmann (LB) method for the…
We map molecular dynamics simulations of fluid-fluid interfaces onto mesoscale continuum theories for partially miscible fluids. Unlike most previous work, we examine not only the interface order parameter and density profiles, but also the…
We present a method to apply the well-known matrix product state (MPS) formalism to partially separable states in solid state systems. The computational effort of our method is equal to the effort of the standard density matrix…
The combination of Markov state modeling (MSM) and molecular dynamics (MD) simulations has been shown in recent years to be a valuable approach to unravel the slow processes of molecular systems with increasing complexity. While the…
Harnessing modern parallel computing resources to achieve complex multi-physics simulations is a daunting task. The Multiphysics Object Oriented Simulation Environment (MOOSE) aims to enable such development by providing simplified…
As a green and secure wireless transmission method, secure spatial modulation (SM) is becoming a hot research area. Its basic idea is to exploit both the index of activated transmit antenna and amplitude phase modulation signal to carry…
The collision dynamics of hard spheres and cylindrical pores is solved exactly, which is the minimal model for a regularly porous membrane. Nonequilibrium event-driven molecular dynamics simulations are used to show that the permeability…
We address the response of a random heteropolymer to preferential solvation of certain monomer types at the globule-solvent interface. For each set of monomers that can comprise the molecule's surface, we represent the ensemble of allowed…
I define the Standard Supersymmetric Model (SSM) as the minimal supersymmetric extension ofthe Standard Model with gauge coupling unification and universal soft supersymmetry breaking at the unification scale. This well-defined model has a…
Using machine learning (ML) to construct interatomic interactions and thus potential energy surface (PES) has become a common strategy for materials design and simulations. However, those current models of machine learning interatomic…