Georgia Institute of Technology College of Sciences

Implicit solvent models are important components of modern biomolecular simulation methodology due to their efficiency and dramatic reduction of dimensionality. However, such models are often constructed in an ad hoc manner with an arbitrary decomposition and specification of the polar and nonpolar components. In this talk, I will review current implicit solvent models and suggest a new free energy functional which combines both polar and nonpolar solvation terms in a common self-consistent framework. Upon variation, this new free energy functional yields the traditional Poisson-Boltzmann equation as well as a new geometric flow equation. These equations are being used to calculate the solvation energies of small polar molecules to assess the performance of this new methodology. Optimization of this solvation model has revealed strong correlation between pressure and surface tension contributions to the nonpolar solvation contributions and suggests new ways in which to parameterize these models. **Please note nonstandard time and room.**

Pardon the inconvenience. We plan to reschedule later...

Fundamental issues such as the global regularity problem concerning the surface quasi-geostrophic (SQG) and related equations have attracted a lot of attention recently. Significant progress has been made in the last few years. This talk summarizes some current results on the critical and supercritical SQG equations and presents very recent work on the generalized SQG equations. These generalized equations are active scalar equations with the velocity fields determined by the scalars through general Fourier multiplier operators. The SQG equation is a special case of these general models and it corresponds to the Riesz transform. We obtain global regularity for equations with velocity fields logarithmically singular than the 2D Euler and local regularity for equations with velocity fields more singular than those corresponding to the Riesz transform. The results are from recent papers in collaboration with D. Chae and P. Constantin, and with D. Chae, P. Constantin, D. Cordoba and F. Gancedo.

We present an improved version of commutator methods for unitary operators under a weak regularity condition. Once applied to a unitary operator, the method typically leads to the absence of singularly continuous spectrum and to the local finiteness of point spectrum. Some applications for Floquet operators and for cocycles over irrational rotations will be presented.