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Alchemical prediction of hydration free energies for SAMPL
Hydration free energy calculations have become important tests of force fields. Alchemical free energy calculations based on molecular dynamics simulations provide a rigorous way to calculate these free energies for a particular force field, given sufficient sampling. Here, we report results of alch...
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| Главные авторы: | , , , , |
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| Формат: | Artigo |
| Язык: | Inglês |
| Опубликовано: |
2011
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| Предметы: | |
| Online-ссылка: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3583515/ https://ncbi.nlm.nih.gov/pubmed/22198475 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-011-9528-8 |
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