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Combining the Polarizable Drude Force Field with a Continuum Electrostatic Poisson-Boltzmann Implicit Solvation Model
In the present work we have combined the polarizable force field based on the classical Drude oscillator with a continuum Poisson-Boltzmann/Solvent Accessible Surface Area (PB/SASA) model. In practice, the positions of the Drude particles experiencing the solvent reaction field arising from the fixe...
Shranjeno v:
| izdano v: | J Comput Chem |
|---|---|
| Main Authors: | , , , |
| Format: | Artigo |
| Jezik: | Inglês |
| Izdano: |
2018
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| Teme: | |
| Online dostop: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6108925/ https://ncbi.nlm.nih.gov/pubmed/29737546 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.25345 |
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