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An image-based reaction field method for electrostatic interactions in molecular dynamics simulations of aqueous solutions
In this paper, a new solvation model is proposed for simulations of biomolecules in aqueous solutions that combines the strengths of explicit and implicit solvent representations. Solute molecules are placed in a spherical cavity filled with explicit water, thus providing microscopic detail where it...
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| Main Authors: | , , , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American Institute of Physics
2009
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2774344/ https://ncbi.nlm.nih.gov/pubmed/20568843 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.3245232 |
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