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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Hlavní autoři: Wang, Yingjie, Sosa, Carlos P., Cembran, Alessandro, Truhlar, Donald G., Gao, Jiali
Médium: Artigo
Jazyk:Inglês
Vydáno: 2012
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Article
On-line přístup: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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