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Long-range electrostatic corrections in multipolar/polarizable QM/MM simulations
Taking long-range electrostatic effects into account in classical and hybrid quantum mechanics–molecular mechanics (QM/MM) simulations is necessary for an accurate description of the system under study. We have recently developed a method, termed long-range electrostatic corrections (LREC), for mono...
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| Publicado no: | Theor Chem Acc |
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| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2016
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5373107/ https://ncbi.nlm.nih.gov/pubmed/28367078 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s00214-016-1923-8 |
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