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A biomolecular electrostatics solver using Python, GPUs and boundary elements that can handle solvent-filled cavities and Stern layers

The continuum theory applied to biomolecular electrostatics leads to an implicit-solvent model governed by the Poisson-Boltzmann equation. Solvers relying on a boundary integral representation typically do not consider features like solvent-filled cavities or ion-exclusion (Stern) layers, due to the...

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Podrobná bibliografie
Hlavní autoři: Cooper, Christopher D., Bardhan, Jaydeep P., Barba, L. A.
Médium: Artigo
Jazyk:Inglês
Vydáno: 2014
Témata:
On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC4179212/
https://ncbi.nlm.nih.gov/pubmed/25284826
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.cpc.2013.10.028
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