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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Detalles Bibliográficos
Autores principales: Yamagishi, Junya, Okimoto, Noriaki, Morimoto, Gentaro, Taiji, Makoto
Formato: Online Artículo Texto
Lenguaje:English
Publicado: BlackWell Publishing Ltd 2014
Materias:
Full Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4263261/
https://www.ncbi.nlm.nih.gov/pubmed/25220475
http://dx.doi.org/10.1002/jcc.23728

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4263261/
https://www.ncbi.nlm.nih.gov/pubmed/25220475
http://dx.doi.org/10.1002/jcc.23728

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