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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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主要な著者: Mobley, David L., Liu, Shaui, Cerutti, David S., Swope, William C., Rice, Julia E.
フォーマット: Artigo
言語:Inglês
出版事項: 2011
主題:
オンライン・アクセス: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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