Computation is well-suited to assist in the elucidation of solvation and structural effects that are challenging for experimentalists. However, technical hurdles still exist to the routine application of computational approaches of solvated systems. Herein, we describe new methods that improve the computation of both intra- and intermolecular interactions, which are essential for accurate modeling of solvation effects and chemical processes. Specifically, we will describe the development and validation of novel methods for calculating solvation free energies and free energy profiles along reaction paths. Applying current QM/MM techniques to such problems is challenging due to issues of accuracy, system size limitations, and extensive conformational sampling requirements. New approaches will be presented that assist in overcoming these limitations and will be applied to the computation of solvation free energies.

High-level QM/MM free energy calculations at affordable computational cost

247th National Meeting (2014)

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