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A Multidimensional B-Spline Correction for Accurate Modeling Sugar Puckering in QM/MM Simulations
The computational efficiency of approximate quantum mechanical methods allows their use for the construction of multidimensional reaction free energy profiles. It has recently been demonstrated that quantum models based on the neglect of diatomic differential overlap (NNDO) approximation have diffic...
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| Publicado no: | J Chem Theory Comput |
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| Main Authors: | , , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2017
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5839098/ https://ncbi.nlm.nih.gov/pubmed/28768099 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.7b00161 |
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