Related papers: Accurate Estimation of Solvation Free Energy Using…
The physics of electronic energy level alignment at interfaces formed between molecules and metals can in general be accurately captured by the \emph{ab initio} $GW$ approach. However, the computational cost of such $GW$ calculations for…
We propose an enhanced approach to the extrapolation of mean potential forces acting on atoms of solute macromolecules due to their interactions with solvent atoms in complex biochemical liquids. It improves and extends previous…
This paper applies the Bayesian Model Averaging (BMA) statistical ensemble technique to estimate small molecule solvation free energies. There is a wide range of methods available for predicting solvation free energies, ranging from…
We perform, with the help of cloud computing resources, extensive Langevin simulations which provide free energy estimates for unbiased three dimensional polymer translocation. We employ the Jarzynski equality in its rigorous setting, to…
We employ a simple and mostly accurate dimensional interpolation formula using dimensional limits $D=1$ and $D=\infty$ to obtain $D=3$ ground-state energy of metallic hydrogen. We also present results describing the phase transitions for…
Equivalence between algebraic equations of motion may be detected by using a $p$-adic method, methods using factorization and linear algebra, or by systematic computer search of suitable Tschirnhausen transformations. Here, we show standard…
When methods of moments are used for identification of power spectral densities, a model is matched to estimated second order statistics such as, e.g., covariance estimates. If the estimates are good there is an infinite family of power…
Different computational techniques in combination with molecular dynamics computer simulation are used to to determine the wall-liquid and the wall-crystal interfacial free energies of a modified Lennard-Jones (LJ) system in contact with a…
Inferring properties of macroscopic solutions from molecular simulations is complicated by the limited size of systems that can be feasibly examined with a computer. When long-ranged electrostatic interactions are involved, the resulting…
The presence of interharmonics in power systems can lead to asynchronous sampling, a phenomenon further aggravated by shifts in the fundamental frequency, which significantly degrades the accuracy of power measurements. Under such…
This paper deals with the polynomial linear system solving with errors (PLSwE) problem. Specifically, we focus on the evaluation-interpolation technique for solving polynomial linear systems and we assume that errors can occur in the…
In this paper, we develop a new deflation technique for refining or verifying the isolated singular zeros of polynomial systems. Starting from a polynomial system with an isolated singular zero, by computing the derivatives of the input…
Thermodynamic phase transitions, a central concept in physics and chemistry, are typically controlled by an interplay of enthalpic and entropic contributions. In most cases, the estimation of the enthalpy in simulations is straightforward…
Adaptive lattice Boltzmann methods (LBMs) are based on velocity discretizations that self-adjust to local macroscopic conditions such as velocity and temperature. While this feature improves the accuracy and the stability of LBMs for large…
Fractal Interpolation has been proposed in the literature as an efficient way to construct closure models for the numerical solution of coarse-grained Navier-Stokes equations. It is based on synthetically generating a scale-invariant…
We investigate an interpolation/extrapolation method that, given scattered observations of the Fourier transform, approximates its inverse. The interpolation algorithm takes advantage of modelling the available data via a shape-driven…
In this letter, an approach to accelerate the matrix filling in method of moment (MOM) is presented. Based on the fact that the Green function is dependent on the Euclidean distance between the source and the observation points, we…
The present paper proposes an adaptive biasing potential for the computation of free energy landscapes. It is motivated by statistical learning arguments and unifies the tasks of biasing the molecular dynamics to escape free energy wells…
Estimating camera geometry typically involves solving minimal problems formulated as systems of multivariate polynomial equations, which often pose computational challenges when using existing Gr\"obner-basis or resultant-based methods due…
Monte Carlo simulations are used to study the behavior of two polymers under confinement in a cylindrical tube. Each polymer is modeled as a chain of hard spheres. We measure the free energy of the system, F, as a function of the distance…