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Molecular Simulation of Water and Hydration Effects in Different Environments: Challenges and Developments for DFTB Based Models
[Image: see text] We discuss the description of water and hydration effects that employs an approximate density functional theory, DFTB3, in either a full QM or QM/MM framework. The goal is to explore, with the current formulation of DFTB3, the performance of this method for treating water in differ...
| Autores principales: | , , , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical
Society
2014
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4174991/ https://www.ncbi.nlm.nih.gov/pubmed/25166899 http://dx.doi.org/10.1021/jp503372v |