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Accuracy of continuum electrostatic calculations based on three common dielectric boundary definitions
We investigate the influence of three common definitions of the solute/solvent dielectric boundary (DB) on the accuracy of the electrostatic solvation energy ΔG(el) computed within the Poisson Boltzmann and the generalized Born models of implicit solvation. The test structures include small molecule...
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| Publicado no: | J Theor Comput Chem |
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| Main Authors: | , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2014
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4520245/ https://ncbi.nlm.nih.gov/pubmed/26236064 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1142/S0219633614400069 |
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