The Linearized Poisson--Boltzmann (LPB) equation is a popular and widely accepted model for accounting solvent effects in computational (bio-) chemistry. In the present article we derive the analytical forces of the domain-decomposition-based ddLPB-method with vdW or SAS surface. We present an efficient strategy to compute the forces and its implementation, allowing linear scaling of the method with respect to the number of atoms using the fast multipole method (FMM). Numerical tests illustrates the accuracy of the computation of the analytical forces and compares efficiency with other available methods.
Reliable computer simulation methods for electrostatic biomolecular models based on the Poisson-Boltzmann equation
University of Duisburg-Essen（杜伊斯堡-埃森大学）；RICAM, Austrian Academy of Sciences（奥地利科学院计算与应用数学研究所）；University of Jyväskylä（于韦斯屈莱大学）；V.A. Steklov Institute of Mathematics at St. Petersburg（圣彼得堡瓦列里·阿诺尔多维奇·斯捷克洛夫数学研究所）
We consider in this paper random batch interacting particle methods for solving the Poisson-Nernst-Planck (PNP) equations, and thus the Poisson-Boltzmann (PB) equation as the equilibrium, in the external unbounded domain. To justify the simulation in a truncated domain, an error estimate of the truncation is proved in the symmetric cases for the PB equation. Then, the random batch interacting particle methods are introduced which are $O(N)$ per time step. The particle methods can not only be considered as a numerical method for solving the PNP and PB equations, but also can be used as a direct…
In this paper, we solve the linearized Poisson-Boltzmann equation, used to model the electric potential of macromolecules in a solvent. We derive a corrected trapezoidal rule with improved accuracy for a boundary integral formulation of the linearized Poisson-Boltzmann equation. More specifically, in contrast to the typical boundary integral formulations, the corrected trapezoidal rule is applied to integrate a system of compacted supported singular integrals using uniform Cartesian grids in $\mathbb{R}^3$, without explicit surface parameterization. A Krylov method, accelerated by a fast multi…
In this paper, we propose a fast multipole method (FMM) for 3-D linearized Poisson-Boltzmann (PB) equation in layered media. The main framework of the algorithm is analogous to the FMM for Helmholtz and Laplace equation in layered media [1,2], using an extension of the Funk-Hecke formula for pure imaginary wave number. Moreover, a recurrence formula is provided for the run-time computation of the Sommerfeld-type integrals used in the FMM algorithm. Due to the similarity between Helmholtz and linearized PB equation, the recurrence formula can also be used for the FMM of Helmholtz equation in la…
We study uncertainty quantification for a Boltzmann-Poisson system that models electron transport in semiconductors and the physical collision mechanisms over the charges. We use the stochastic Galerkin method in order to handle the randomness associated with the problem. The main uncertainty in the Boltzmann equation concerns the initial conditions for a large number of particles, which is why the problem is formulated in terms of a probability density in phase space. The second source of uncertainty, directly related to the quantum nature of the problem, is the collision operator, as its str…
We prove the existence and uniqueness of the complexified Nonlinear Poisson-Boltzmann Equation (nPBE) in a bounded domain in $\mathbb{R}^3$. The nPBE is a model equation in nonlinear electrostatics. The standard convex optimization argument to the complexified nPBE no longer applies, but instead, a contraction mapping argument is developed. Furthermore, we show that uniqueness can be lost if the hypotheses given are not satisfied. The complixified nPBE is highly relevant to regularity analysis of the solution of the real nPBE with respect to the dielectric (diffusion) and Debye-Hückel coeffici…
Reliable numerical solution of a class of nonlinear elliptic problems generated by the Poisson-Boltzmann equation
University of Duisburg-Essen（杜伊斯堡-埃森大学）；RICAM, Austrian Academy of Sciences（奥地利科学院RICAM研究所）；University of Jyväskylä（于韦斯屈莱大学）；V. A.˜Steklov Institute of Mathematics in St.˜Petersburg（圣彼得堡V.A.斯捷洛夫数学研究所）
Paper presents a new solver for numerical solution of the Boltzmann kinetic equation with Shakhov model collision integral (S-model) for arbitrary spatial domains. Numerical method utilizes Tensor-Train decomposition, which allows to reduce required computer memory for up to 30 times even on a moderate velocity mesh. This improvement is achieved by representing values of distribution function on the structured velocity mesh as a 3D tensor in Tensor-Train format. The resulting numerical method makes it possible to solve complex 3D problems on modern desktop computers. Our implementation may ser…
A higher order pressure-stabilized virtual element formulation for the Stokes-Poisson-Boltzmann equations
Indian Institute of Technology Madras（印度马德拉斯理工学院）；Indian Institute of Space Science and Technology（印度空间科学与技术学院）；Istituto di Matematica Applicata e Tecnologie Informatiche Consiglio Nazionale delle Ricerche（意大利国家研究委员会应用数学与信息技术研究所）
Accurate calculation of electrostatic potential and gradient on the molecular surface is highly desirable for the continuum and hybrid modeling of large scale deformation of biomolecules in solvent. In this article a new numerical method is proposed to calculate these quantities on the dielectric interface from the numerical solutions of the Poisson-Boltzmann equation. Our method reconstructs a potential field locally in the least square sense on the polynomial basis enriched with Green's functions, the latter characterize the Coulomb potential induced by charges near the position of reconstru…
Beijing Computational Science Research Center（北京计算科学研究中心）；Southern Methodist University（南卫理公会大学）；Shanghai Jiao Tong University（上海交通大学）
In this paper, we propose multi-scale deep neural networks (MscaleDNNs) using the idea of radial scaling in frequency domain and activation functions with compact support. The radial scaling converts the problem of approximation of high frequency contents of PDEs' solutions to a problem of learning about lower frequency functions, and the compact support activation functions facilitate the separation of frequency contents of the target function to be approximated by corresponding DNNs. As a result, the MscaleDNNs achieve fast uniform convergence over multiple scales. The proposed MscaleDNNs ar…
Goal-Oriented Adaptivity and Multilevel Preconditioning for the Poisson-Boltzmann Equation
TOBB University of Economics and Technology（TOBB经济与技术大学）；Louisiana State University（路易斯安那州立大学）；Sandia National Laboratories（桑迪亚国家实验室）；University of California San Diego（加州大学圣地亚哥分校）
The Poisson-Boltzmann equation is a widely used model to study the electrostatics in molecular solvation. Its numerical solution using a boundary integral formulation requires a mesh on the molecular surface only, yielding accurate representations of the solute, which is usually a complicated geometry. Here, we utilize adjoint-based analyses to form two goal-oriented error estimates that allows us to determine the contribution of each discretization element (panel) to the numerical error in the solvation free energy. This information is useful to identify high-error panels to then refine them …
A Domain Decomposition Method for the Poisson-Boltzmann Solvation Models
Sorbonne Universités, UPMC Univ Paris 06, UMR 7598, Laboratoire Jacques-Louis Lions, and Institut des Sciences du Calcul et des Données（索邦大学，巴黎第六大学，UMR 7598，雅克-路易·利翁斯实验室，计算与数据科学研究所）；Center for Computational Engineering Science, RWTH Aachen University（亚琛工业大学计算工程科学中心）；Computational Biomedicine, Institute for Advanced Simulation IAS-5 and Institute of Neuroscience and Medicine INM-9, Forschungszentrum Jülich（朱利希研究中心计算生物医学，先进模拟研究所IAS-5，神经科学与医学研究所INM-9）；Sorbonne Universités, UPMC Univ Paris 06, UMR 7598, Laboratoire Jacques-Louis Lions, and Institut Universitaire de France（索邦大学，巴黎第六大学，UMR 7598，雅克-路易·利翁斯实验室，法国高等研究院）；Division of Applied Mathematics, Brown University（布朗大学应用数学系）
The Poisson-Boltzmann equation offers an efficient way to study electrostatics in molecular settings. Its numerical solution with the boundary element method is widely used, as the complicated molecular surface is accurately represented by the mesh, and the point charges are accounted for explicitly. In fact, there are several well-known boundary integral formulations available in the literature. This work presents a generalized expression of the boundary integral representation of the implicit solvent model, giving rise to new forms to compute the electrostatic potential. Moreover, it propose…
Discontinuous Galerkin Deterministic Solvers for a Boltzmann-Poisson Model of Hot Electron Transport by Averaged Empirical Pseudopotential Band Structures
University of Texas at Austin（德克萨斯大学奥斯汀分校）；Michigan State University（密歇根州立大学）；University of Catania（卡塔尼亚大学）；Brown University（布朗大学）
In this paper, a nonuniform size modified Poisson-Boltzmann ion channel (nuSMPBIC) model is presented as a nonlinear system of an electrostatic potential and multiple ionic concentrations. It mixes nonlinear algebraic equations with a Poisson boundary value problem involving Dirichlet-Neumann mixed boundary value conditions and a membrane surface charge density to reflect the effects of ion sizes and membrane charges on electrostatics and ionic concentrations. To overcome the difficulties of strong singularities and exponential nonlinearities, it is split into three submodels with a solution o…
Galerkin Methods for Boltzmann-Poisson transport with reflection conditions on rough boundaries
TU Wien - Institute for Analysis and Scientific Computing（维也纳工业大学分析与科学计算研究所）；The University of Texas at Austin - Institute for Computational Engineering and Sciences & Department of Mathematics（德克萨斯大学奥斯汀分校计算工程与科学学院及数学系）
