A biomolecular electrostatics solver using python, GPUs and boundary elements that can handle solvent-filled cavities and stern layers (Q525761): Difference between revisions

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scientific article

Language	Label	Description	Also known as
English	A biomolecular electrostatics solver using python, GPUs and boundary elements that can handle solvent-filled cavities and stern layers	scientific article

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instance of

scholarly article

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title

A biomolecular electrostatics solver using python, GPUs and boundary elements that can handle solvent-filled cavities and stern layers (English)

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author

Christopher D. Cooper

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Jaydeep P. Bardhan

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Lorena A. Barba

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published in

Computer Physics Communications

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publication date

5 May 2017

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full work available at URL

https://arxiv.org/abs/1309.4018

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http://europepmc.org/articles/pmc4179212

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zbMATH Keywords

biomolecular electrostatics

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implicit solvent

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Poisson-Boltzmann

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boundary element method

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treecode

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Python

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CUDA

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describes a project that uses

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MaRDI publication profile

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cites work

A treecode-accelerated boundary integral Poisson-Boltzmann solver for electrostatics of solvated biomolecules

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The electric potential of a macromolecule in a solvent: A fundamental approach

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An Efficient Higher-Order Fast Multipole Boundary Element Solution for Poisson–Boltzmann-Based Molecular Electrostatics

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Q3999241

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A Cartesian treecode for screened Coulomb interactions

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Biomolecular electrostatics using a fast multipole BEM on up to 512 GPUs and a billion unknowns

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Identifiers

zbMATH Open document ID

1360.78047

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Mathematics Subject Classification ID

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10.1016/J.CPC.2013.10.028

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Sitelinks

Mathematics(1 entry)

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