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Modeling aqueous solvation with semi-explicit assembly
We describe a computational solvation model called semi-explicit assembly (SEA). SEA water captures much of the physics of explicit-solvent models but with computational speeds approaching those of implicit-solvent models. We use an explicit-water model to precompute properties of water solvation sh...
में बचाया:
| मुख्य लेखकों: | , , |
|---|---|
| स्वरूप: | Artigo |
| भाषा: | Inglês |
| प्रकाशित: |
National Academy of Sciences
2011
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| विषय: | |
| ऑनलाइन पहुंच: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3044389/ https://ncbi.nlm.nih.gov/pubmed/21300905 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.1017130108 |
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