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A physically grounded damped dispersion model with particle mesh Ewald summation
Accurate modeling of dispersion is critical to the goal of predictive biomolecular simulations. To achieve this accuracy, a model must be able to correctly capture both the short-range and asymptotic behavior of dispersion interactions. We present here a damped dispersion model based on the overlap...
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| Vydáno v: | J Chem Phys |
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| Hlavní autoři: | , , , |
| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
AIP Publishing LLC
2018
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| Témata: | |
| On-line přístup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6118897/ https://ncbi.nlm.nih.gov/pubmed/30193468 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.5030434 |
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