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Enriched gradient recovery for interface solutions of the Poisson-Boltzmann equation
Accurate calculation of electrostatic potential and gradient on the molecular surface is highly desirable for the continuum and hybrid modeling of large scale deformation of biomolecules in solvent. In this article a new numerical method is proposed to calculate these quantities on the dielectric in...
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| Publicado no: | J Comput Phys |
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| Main Authors: | , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2020
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7461612/ https://ncbi.nlm.nih.gov/pubmed/32884156 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.jcp.2020.109725 |
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