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A revised density function for molecular surface definition in continuum solvent models
A revised density function is developed to define the molecular surface for the numerical Poisson-Boltzmann methods to achieve a better convergence and higher numerical stability. The new density function does not use any predefined functional form but is numerically optimized to reproduce the react...
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| Main Authors: | , , |
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| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
2010
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| Fag: | |
| Online adgang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3979486/ https://ncbi.nlm.nih.gov/pubmed/24723844 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct900318u |
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