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Standard state free energies, not pK(a)s, are ideal for describing small molecule protonation and tautomeric states
The pK(a) is the standard measure used to describe the aqueous proton affinity of a compound, indicating the proton concentration (pH) at which two protonation states (e.g A(-) and AH) have equal free energy. However, compounds can have additional protonation states (e.g. AH(2)(+)), and may assume m...
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| 出版年: | J Comput Aided Mol Des |
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| 主要な著者: | , , , , |
| フォーマット: | Artigo |
| 言語: | Inglês |
| 出版事項: |
2020
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| 主題: | |
| オンライン･アクセス: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7556740/ https://ncbi.nlm.nih.gov/pubmed/32052350 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-020-00280-7 |
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