PB‐AM: An open‐source, fully analytical linear poisson‐boltzmann solver
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.24528
Abstract: We present the open source distributed software package Poisson‐Boltzmann Analytical Method (PB‐AM), a fully analytical solution to the linearized PB equation, for molecules represented as non‐overlapping spherical cavities. The PB‐AM software package includes the generation… read more here.
Keywords: boltzmann solver; poisson; poisson boltzmann; open source ... See more keywords
On Derivation of the Poisson–Boltzmann Equation
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Statistical Physics"
DOI: 10.1007/s10955-020-02562-8
Abstract: Starting from the microscopic reduced Hartree–Fock equation, we derive the macroscopic linearized Poisson–Boltzmann equation for the electrostatic potential associated with the electron density. read more here.
Keywords: equation; derivation poisson; boltzmann equation; poisson boltzmann ... See more keywords
Stability of rarefaction waves for the bipolar Vlasov-Poisson-Boltzmann system with hard potentials
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Differential Equations"
DOI: 10.1016/j.jde.2021.03.004
Abstract: Abstract The purpose of this paper is to study the nonlinear stability of rarefaction waves for the one-dimensional bipolar Vlasov-Poisson-Boltzmann system with hard potentials. To this end, we first construct the global solutions near a… read more here.
Keywords: boltzmann system; stability rarefaction; vlasov poisson; bipolar vlasov ... See more keywords
Weak formulations of the nonlinear Poisson-Boltzmann equation in biomolecular electrostatics
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Mathematical Analysis and Applications"
DOI: 10.1016/j.jmaa.2022.126065
Abstract: We consider the nonlinear Poisson-Boltzmann equation in the context of electrostatic models for a biological macromolecule, embedded in a bounded domain containing a solution of an arbitrary number of ionic species which is not necessarily… read more here.
Keywords: boltzmann equation; electrostatics; nonlinear poisson; weak formulations ... See more keywords
PypKa: A Flexible Python Module for Poisson-Boltzmann-Based pKa Calculations
Sign Up to like & getrecommendations! Published in 2020 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.0c00718
Abstract: The protonation of titratable residues has a significant impact on the structure and function of biomolecules, influencing many physicochemical and ADME properties. Thus, the importance of the estimation of protonation free energies (pKa values) is… read more here.
Keywords: pka calculations; based pka; pypka flexible; poisson boltzmann ... See more keywords
Numerical Difficulties Computing Electrostatic Potentials Near Interfaces with the Poisson-Boltzmann Equation.
Sign Up to like & getrecommendations! Published in 2017 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.7b00487
Abstract: Many researchers compute surface maps of the electrostatic potential (φ) with the Poisson-Boltzmann (PB) equation to relate the structural information obtained from X-ray and NMR experiments to biomolecular functions. Here we demonstrate that the usual… read more here.
Keywords: numerical difficulties; surface; boltzmann equation; surface maps ... See more keywords
Poisson–Boltzmann Electrostatics and Ionic Partition Equilibration of Charged Nanoparticles in Aqueous Media
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.8b05168
Abstract: Most nanoparticles (NPs) dispersed in aqueous media carry a net charge. The ensuing electric field plays a fundamental role in determining the thermodynamic and chemodynamic features of the interactions between NPs and dissolved metal species… read more here.
Keywords: equilibration; aqueous media; boltzmann electrostatics; electrostatics ... See more keywords
Thermodynamic quasi-equilibria in high power magnetron discharges: a generalized Poisson–Boltzmann relation
Sign Up to like & getrecommendations! Published in 2023 at "Plasma Sources Science and Technology"
DOI: 10.1088/1361-6595/acd3a7
Abstract: The Poisson–Boltzmann (PB) equation is a nonlinear partial differential equation that describes the equilibria of conducting fluids. Using a thermodynamic variational principle based on the balances of particle number, entropy, and electromagnetic enthalpy, it can… read more here.
Keywords: magnetron discharges; power magnetron; poisson boltzmann; power ... See more keywords
Electric double layers with surface charge modulations: Exact Poisson-Boltzmann solutions.
Sign Up to like & getrecommendations! Published in 2019 at "Physical review. E"
DOI: 10.1103/physreve.100.042611
Abstract: Poisson-Boltzmann theory is the cornerstone for soft matter electrostatics. We provide exact analytical solutions to this nonlinear mean-field approach for the diffuse layer of ions in the vicinity of a planar or a cylindrical macroion.… read more here.
Keywords: macroion; poisson boltzmann; surface charge; double layers ... See more keywords
Analytical solution of a linear nonlocal Poisson-Boltzmann equation with multiple charges in a spherical solute region surrounded by a water spherical shell.
Sign Up to like & getrecommendations! Published in 2022 at "Physical review. E"
DOI: 10.1103/physreve.105.015305
Abstract: In this paper, an analytical solution of a linear nonlocal Poisson-Boltzmann equation (NPBE) test model with multiple charges in a spherical solute region surrounded by a water spherical shell is derived as a single series… read more here.
Keywords: solution linear; nonlocal poisson; poisson boltzmann; linear nonlocal ... See more keywords
Solving Stochastic Nonlinear Poisson-Boltzmann Equations Using a Collocation Method Based on RBFs
Sign Up to like & getrecommendations! Published in 2023 at "Mathematics"
DOI: 10.3390/math11092118
Abstract: In this paper, we present a numerical scheme based on a collocation method to solve stochastic non-linear Poisson–Boltzmann equations (PBE). This equation is a generalized version of the non-linear Poisson–Boltzmann equations arising from a form… read more here.
Keywords: poisson boltzmann; collocation; boltzmann equations; method ... See more keywords