• Resize textA -AA +
  • Dark Mode Icon
  • en English
    en English hi Hindi te Telugu

Accurate computation of aqueous pKas of biologically relevant organic acids: Overcoming the challenges posed by multiple conformers, tautomeric equilibria, and disparate functional groups with the fully black-box pK‑Yay method.

Accurate computation of aqueous pKas of biologically relevant organic acids: Overcoming the challenges posed by multiple conformers, tautomeric equilibria, and disparate functional groups with the fully black-box pK‑Yay method.

Pereira, R. W., & Ramabhadran, R. O. (2023). Accurate computation of aqueous pKas of biologically relevant organic acids: Overcoming the challenges posed by multiple conformers, tautomeric equilibria, and disparate functional groups with the fully black-box pK‑Yay method. Journal of Physical Chemistry A, 127(43), 9121-9138. DOI: 10.1021/acs.jpca.3c02977