The enormous number of water molecules involved in aqueous solvation can often times make a simulation intractable, yet a variety of implicit solvent methodologies that model water as a continuum dielectric can be used as an alternative to approximate important solvent effects in a mean-field fashion for considerably less computational cost. We present some recent advances in the theory of continuum solvent methods in Polarizable Continuum Models (PCMs) as well as in Generalized-Born (GB) models. In particular, we present our numerically-stable method for PCMs, known as the switching/Gaussian method, and our newly derived PCM, the Debye-Huckel-like Screening Model (DESMO), which generalizes the familiar Conductor-like Screening Model (COSMO) to electrolyte solutions. We also report a linear-scaling parallel implementation of our PCM code that enables large scale QM/MM/PCM applications. Furthermore, we present a novel GB method that preserves certain exact theoretical limits, and we present some applications of the above improved continuum solvent theories to understanding the aqueous solvation dynamics of small molecules and polypeptides.

Water solvation from a continuum model perspective: New and improved theoretical approaches

243rd National Meeting (2012)

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