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SAMPL6: Calculation of macroscopic pK(a) values from ab initio quantum mechanical free energies
Macroscopic pK(a) values were calculated for all compounds in the SAMPL6 blind prediction challenge, based on quantum chemical calculations with a continuum solvation model and a linear correction derived from a small training set. Microscopic pKa values were derived from the gas-phase free energy d...
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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: |
2018
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| 主題: | |
| オンライン･アクセス: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6240492/ https://ncbi.nlm.nih.gov/pubmed/30084080 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-018-0138-6 |
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