2015
DOI: 10.1051/proc/201448020
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Monte Carlo methods for linear and non-linear Poisson-Boltzmann equation

Abstract: Abstract. The electrostatic potential in the neighborhood of a biomolecule can be computed thanks to the non-linear divergence-form elliptic Poisson-Boltzmann PDE. Dedicated MonteCarlo methods have been developed to solve its linearized version (see e.g. [7], [27]). These algorithms combine walk on spheres techniques and appropriate replacements at the boundary of the molecule. In the first part of this article we compare recent replacement methods for this linearized equation on real size biomolecules, that a… Show more

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Cited by 12 publications
(9 citation statements)
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References 36 publications
(68 reference statements)
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“…For instance, WoS is not suited for PDEs with variable coefficients, and we do not here consider Neumann boundary conditions (needed for, e.g., linear elasticity). However, WoS can be generalized far beyond the basic PDEs considered in this paper, to include both linear and nonlinear elliptic, parabolic, and hyperbolic equations [Bossy et al 2015;Shakenov 2014;Pardoux and Tang 1999]. Moreover, Monte Carlo methods for PDEs are far broader than just WoS [Higham 2001;Kloeden and Platen 2013], and the basic framework presented here can be enhanced significantly by drawing on deep knowledge from fields like stochastic control, mathematical finance, and Monte Carlo rendering (Sec.…”
Section: Implicit Surfacesmentioning
confidence: 99%
See 1 more Smart Citation
“…For instance, WoS is not suited for PDEs with variable coefficients, and we do not here consider Neumann boundary conditions (needed for, e.g., linear elasticity). However, WoS can be generalized far beyond the basic PDEs considered in this paper, to include both linear and nonlinear elliptic, parabolic, and hyperbolic equations [Bossy et al 2015;Shakenov 2014;Pardoux and Tang 1999]. Moreover, Monte Carlo methods for PDEs are far broader than just WoS [Higham 2001;Kloeden and Platen 2013], and the basic framework presented here can be enhanced significantly by drawing on deep knowledge from fields like stochastic control, mathematical finance, and Monte Carlo rendering (Sec.…”
Section: Implicit Surfacesmentioning
confidence: 99%
“…In particular, PDEs with spatially inhomogeneous coefficients can be solved in the WoS framework via walks with smaller steps (akin to volumetric pathtracing). Some nonlinear PDEs can likewise be handled by, e.g., simulating branching diffusion [Bossy et al 2015], or by applying forward-backward stochastic differential equations [Pardoux and Tang 1999]. We also did not treat a variety of boundary conditions (Neumann, Robin, etc.)…”
Section: Limitations and Future Workmentioning
confidence: 99%
“…A stochastic representation for these equations is well-understood and the methodology we have presented so far can be applied to them, see [41,Section 2.3]. Moreover, [17] use the polynomial representation of trigonometric functions to calculate the nonlinear Poisson-Boltzmann equation.…”
Section: More General Pdes Through Approximationmentioning
confidence: 99%
“…In [17] the authors deal with representations (and Monte Carlo simulation) for nonlinear divergence-form elliptic Poisson-Boltzmann PDE over the whole R 3 . Quasilinear parabolic PDEs (multidimensional and systems) admit a stochastic representation in terms of FBSDEs [55], [54] and many extensions exist ranging from representations for obstacle PDE problems [27] to representations of fully nonlinear elliptic and parabolic PDEs [20].…”
Section: A Brief Remark On Fbsdes and Stochastic Representationsmentioning
confidence: 99%
“…On the other hand, the construction of numerical approximations to this problem for the case of κ (and λ) being piecewise constant has been the subject of several investigations, especially for the case of λ = 0. See [6,22,24,31] for recent results. Different schemes have been proposed, which include so-called kinetic schemes [21], mixing schemes [22], schemes relying on occupation times [20] and schemes using ideas of finite differences [22,25].…”
Section: Stochastic Analysis For the Two-dimensional Maxwell's Equationsmentioning
confidence: 99%