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Determination of Ionic Hydration Free Energies with Grand Canonical Monte Carlo/Molecular Dynamics Simulations in Explicit Water
Grand Canonical Monte Carlo (GCMC) simulations of ionic solutions with explicit solvent models are known to be challenging. One challenge arises from the treatment of long-range electrostatics and finite box size in Monte Carlo simulations when periodic boundary condition and Ewald summation methods...
Kaydedildi:
| Yayımlandı: | J Chem Theory Comput |
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| Asıl Yazarlar: | , , , |
| Materyal Türü: | Artigo |
| Dil: | Inglês |
| Baskı/Yayın Bilgisi: |
2018
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| Konular: | |
| Online Erişim: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6195813/ https://ncbi.nlm.nih.gov/pubmed/30183291 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.8b00604 |
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