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Validating the Water Flooding Approach by Comparing It to Grand Canonical Monte Carlo Simulations
The study of the function of proteins on a quantitative level requires consideration of the water molecules in and around the protein. This requirement presents a major computational challenge due to the fact that the insertion of water molecules can have very high activation barrier and would requi...
Gardado en:
| Publicado en: | J Phys Chem B |
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| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado: |
2017
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| Assuntos: | |
| Acceso en liña: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5954165/ https://ncbi.nlm.nih.gov/pubmed/28911225 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpcb.7b07726 |
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