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Multiscale Reactive Molecular Dynamics for Absolute pK(a) Predictions and Amino Acid Deprotonation
[Image: see text] Accurately calculating a weak acid’s pK(a) from simulations remains a challenging task. We report a multiscale theoretical approach to calculate the free energy profile for acid ionization, resulting in accurate absolute pK(a) values in addition to insights into the underlying mech...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American
Chemical Society
2014
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4095931/ https://www.ncbi.nlm.nih.gov/pubmed/25061442 http://dx.doi.org/10.1021/ct500250f |