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Quantum Mechanics/Molecular Mechanics Electrostatic Embedding with Continuous and Discrete Functions
A quantum mechanics/molecular mechanics (QM/MM) implementation that uses the Gaussian electrostatic model (GEM) as the MM force field is presented. GEM relies on the reproduction of electronic density by using auxiliary basis sets to calculate each component of the intermolecular interaction. This h...
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| Auteurs principaux: | , , |
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| Format: | Artigo |
| Langue: | Inglês |
| Publié: |
2006
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| Sujets: | |
| Accès en ligne: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2656107/ https://ncbi.nlm.nih.gov/pubmed/16836309 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp062768x |
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