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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...

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Detalles Bibliográficos
Autores principales:	Nelson, J. Gard, Peng, Yuxing, Silverstein, Daniel W., Swanson, Jessica M. J.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2014
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

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