Cargando…

An Adaptive Fast Multipole Boundary Element Method for Poisson−Boltzmann Electrostatics

The numerical solution of the Poisson−Boltzmann (PB) equation is a useful but a computationally demanding tool for studying electrostatic solvation effects in chemical and biomolecular systems. Recently, we have described a boundary integral equation-based PB solver accelerated by a new version of t...

Descripción completa

Detalles Bibliográficos
Autores principales:	Lu, Benzhuo, Cheng, Xiaolin, Huang, Jingfang, McCammon, J. Andrew
Formato:	Texto
Lenguaje:	English
Publicado:	American Chemical Society 2009
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2693949/ https://www.ncbi.nlm.nih.gov/pubmed/19517026 http://dx.doi.org/10.1021/ct900083k

Ejemplares similares

Poisson–Boltzmann versus Size-Modified Poisson–Boltzmann Electrostatics Applied to Lipid Bilayers
por: Wang, Nuo, et al.
Publicado: (2014)

Variational Implicit Solvation with Poisson–Boltzmann Theory
por: Zhou, Shenggao, et al.
Publicado: (2014)

A Finite Element Solution of Lateral Periodic Poisson–Boltzmann Model for Membrane Channel Proteins
por: Ji, Nan, et al.
Publicado: (2018)

An Adaptive H-Refinement Method for the Boundary Element Fast Multipole Method for Quasi-static Electromagnetic Modeling
por: Wartman, William A, et al.
Publicado: (2023)

Contact pairs of RNA with magnesium ions-electrostatics beyond the Poisson-Boltzmann equation
por: Fingerhut, Benjamin Philipp, et al.
Publicado: (2021)

PDB_Hydro: incorporating dipolar solvents with variable density in the Poisson–Boltzmann treatment of macromolecule electrostatics
por: Azuara, Cyril, et al.
Publicado: (2006)

Kinetics of diffusion-controlled enzymatic reactions with charged substrates
por: Lu, Benzhuo, et al.
Publicado: (2010)

Problems of Robustness in Poisson–Boltzmann Binding Free Energies
por: Harris, Robert C., et al.
Publicado: (2015)

Renormalized charge and dielectric effects in colloidal interactions: a numerical solution of the nonlinear Poisson–Boltzmann equation for unknown boundary conditions
por: Schlaich, Alexander, et al.
Publicado: (2023)

Efficient minimization of multipole electrostatic potentials in torsion space
por: Bodmer, Nicholas K., et al.
Publicado: (2018)

Review and Modification of Entropy Modeling for Steric Effects in the Poisson-Boltzmann Equation
por: Horng, Tzyy-Leng
Publicado: (2020)

Modeling Microtubule Counterion Distributions and Conductivity Using the Poisson-Boltzmann Equation
por: Eakins, Boden B., et al.
Publicado: (2021)

Fast prediction of blood flow in stenosed arteries using machine learning and immersed boundary-lattice Boltzmann method
por: Wang, Li, et al.
Publicado: (2022)

A Newton-like iterative method implemented in the DelPhi for solving the nonlinear Poisson-Boltzmann equation
por: Li, Chuan, et al.
Publicado: (2020)

Free Energy for the Permeation of Na(+) and Cl(−) Ions and Their Ion-Pair through a Zwitterionic Dimyristoyl Phosphatidylcholine Lipid Bilayer by Umbrella Integration with Harmonic Fourier Beads
por: Khavrutskii, Ilja V., et al.
Publicado: (2009)

Fast Multipole Methods for the Helmholtz Equation in Three Dimensions
por: Gumerov, Nail A
Publicado: (2005)

Accelerated Adaptive Integration Method
por: Kaus, Joseph W., et al.
Publicado: (2014)

Exploring a coarse-grained distributive strategy for finite-difference Poisson–Boltzmann calculations
por: Hsieh, Meng-Juei, et al.
Publicado: (2010)

A Combined MPI-CUDA Parallel Solution of Linear and Nonlinear Poisson-Boltzmann Equation
por: Colmenares, José, et al.
Publicado: (2014)

A discontinuous Poisson–Boltzmann equation with interfacial jump: homogenisation and residual error estimate
por: Fellner, Klemens, et al.
Publicado: (2015)

Arbitrary-Shape Dielectric Particles Interacting in the Linearized Poisson–Boltzmann Framework: An Analytical Treatment
por: Siryk, Sergii V., et al.
Publicado: (2022)

The Multipoles Factory: An Element of the LHC Control
por: Amet, S, et al.
Publicado: (2002)

Electrostatically Biased Binding of Kinesin to Microtubules
por: Grant, Barry J., et al.
Publicado: (2011)

Fast Boundary Element Methods in Engineering and Industrial Applications
por: Langer, Ulrich, et al.
Publicado: (2012)

NUMA-Awareness as a Plug-In for an Eventify-Based Fast Multipole Method
por: Morgenstern, Laura, et al.
Publicado: (2020)

A GPU-Accelerated Fast Multipole Method for GROMACS: Performance and Accuracy
por: Kohnke, Bartosz, et al.
Publicado: (2020)

The solution of the Poisson-Boltzmann equation for self-consistent potential of infinite, random, nonlinear and non-uniform system
por: Rasulova, M Yu
Publicado: (1998)

Comparison of Molecular Dynamics with Classical Density Functional and Poisson–Boltzmann Theories of the Electric Double Layer in Nanochannels
por: Lee, Jonathan W., et al.
Publicado: (2012)

Fast and versatile electrostatic disc microprinting for piezoelectric elements
por: Li, Xuemu, et al.
Publicado: (2023)

Spectral Method for 3-Dimensional Poisson's Equation in Cylindrical Coordinates with Regular Boundaries
por: Batygin, Y K
Publicado: (2001)

Characterization of Nanoparticle Dispersion in Red Blood Cell Suspension by the Lattice Boltzmann-Immersed Boundary Method
por: Tan, Jifu, et al.
Publicado: (2016)

An extensible lattice Boltzmann method for viscoelastic flows: complex and moving boundaries in Oldroyd-B fluids
por: Kuron, Michael, et al.
Publicado: (2021)

A numerical study of fish adaption behaviors in complex environments with a deep reinforcement learning and immersed boundary–lattice Boltzmann method
por: Zhu, Yi, et al.
Publicado: (2021)

A new set of atomic radii for accurate estimation of solvation free energy by Poisson–Boltzmann solvent model
por: Yamagishi, Junya, et al.
Publicado: (2014)

Applicability of the linearized Poisson–Boltzmann theory to contact angle problems and application to the carbon dioxide–brine–solid systems
por: Amadu, Mumuni, et al.
Publicado: (2022)

Tests of planar permanent magnet multipole focusing elements
por: Cobb, J, et al.
Publicado: (1993)

Hybrid Fast Multipole Method Applied to Beam-Beam Collisions in the Strong-Strong Regime
por: Herr, Werner, et al.
Publicado: (2001)

Fast methods for generating Lie Algebraic Maps of arbitrary degree for combined thick multipoles
por: Iselin, F Christoph
Publicado: (2000)

High-Resolution Crystal Structures of Protein Helices Reconciled with Three-Centered Hydrogen Bonds and Multipole Electrostatics
por: Kuster, Daniel J., et al.
Publicado: (2015)

An optimized intermolecular force field for hydrogen-bonded organic molecular crystals using atomic multipole electrostatics
por: Pyzer-Knapp, Edward O., et al.
Publicado: (2016)

Cannot write session to /tmp/vufind_sessions/sess_ajpaqparm0qk20loahrcvh0h71