Predictive simulation of redox potentials of solvated molecules is a challenging problem primarily due to the need for a reliable description of solute-solvent interactions. Linear response approximation calculations have shown to yield promising results when polarizable embedding is used for vertical energy gap evaluations. However, reliable sampling of configurational space of the reduced and oxidized states remains a challenge. Molecular dynamics with molecular mechanics force fields are most commonly used. Our previous studies point to over stabilization of the charged species if the most common TIP3P water model is employed. Here we explore the effect of several water models ranging from other molecular mechanics to polarizable forcefields on the predictive calculation of redox potentials for small molecules in aqueous systems.

Effect of water models on the simulated redox potentials of molecules in aqueous solutions

2019 Fall National Meeting

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