Proton transfer reactions associated with acid/base equilibria are fundamental to processes spanning a wide range of applications and living systems. In addition to being centrally important, high-quality experimental data (often tabulated as pKa values) for these processes provide a rigorous framework for the validation of computational methods. Computational methods on multiple scales, ranging from continuum and empirical molecular mechanics models to first-principles quantum chemistry, often fall short for complementary reasons; the various intermolecular interactions are not sufficiently accurate, or the methods are too expensive to accurately model sufficiently large systems. 

The NIST Thermodynamics Research Center maintains one of the largest electronic collections of experimental thermophysical data in the world. Direct access to this information offers unique possibilities for the development and validation of creative computational approaches to proton transfer reactions in heterogeneous molecular environments, ranging from “simple” non-ideal aqueous mixtures to complex biological enzymes. In addition, there are opportunities to develop and improve the collections through critical evaluation of the experimental data in collaboration with TRC thermodynamics experts.

key words

Proton transfer; pKa; molecular simulation; electrostatics; molecular mechanics; quantum mechanics; QM/MM; cluster continuum

Citizenship:  Open to U.S. citizens

Level:  Open to Postdoctoral applicants