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Benchmark Study of the SCC-DFTB Approach for a Biomolecular Proton Channel
The self-consistent charge density functional tight binding (SCC-DFTB) method has been increasingly applied to study proton transport (PT) in biological environments. However, recent studies revealing some significant limitations of SCC-DFTB for proton and hydroxide solvation and transport in bulk a...
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| Main Authors: | , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2014
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4120842/ https://ncbi.nlm.nih.gov/pubmed/25104919 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct400832r |
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