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Variable atomic radii for continuum-solvent electrostatics calculation
We have developed a method to improve the description of solute cavity defined by the interlocking-sphere model for continuum-solvent electrostatics calculations. Many models choose atomic radii from a finite set of atom types or uses an even smaller set developed by Bondi [J. Phys. Chem. 68, 441 (1...
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| Main Authors: | , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American Institute of Physics
2008
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| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2671660/ https://ncbi.nlm.nih.gov/pubmed/18624485 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.2949821 |
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