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Multilevel X-Pol: A Fragment-based Method with Mixed Quantum Mechanical Representations of Different Fragments
The explicit polarization (X-Pol) method is a fragment-based quantum mechanical model, in which a macromolecular system in solution is partitioned into monomer fragments. The present study extends the original X-Pol method, where all fragments are treated using the same electronic structure theory,...
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| Main Authors: | , , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2012
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3376169/ https://ncbi.nlm.nih.gov/pubmed/22428657 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp212399g |
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