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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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| Publicado no: | J Comput Chem |
|---|---|
| Main Authors: | , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
BlackWell Publishing Ltd
2014
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| Assuntos: | |
| Acesso em linha: | 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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