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A new set of atomic radii for accurate estimation of solvation free energy by Poisson–Boltzmann solvent model
The Poisson–Boltzmann implicit solvent (PB) is widely used to estimate the solvation free energies of biomolecules in molecular simulations. An optimized set of atomic radii (PB radii) is an important parameter for PB calculations, which determines the distribution of dielectric constants around the...
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| Veröffentlicht in: | J Comput Chem |
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| Hauptverfasser: | , , , |
| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
BlackWell Publishing Ltd
2014
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| Schlagworte: | |
| Online Zugang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4263261/ https://ncbi.nlm.nih.gov/pubmed/25220475 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.23728 |
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