Solvation

Physical theories of solvation and their approximate numerical solution have advanced significantly in recent years. Solvation properties of biomolecules are critical to their biological activity. The extent to which water molecules play a structural role in biomolecules is known to be extensive, yet not fully explored. Moreover, the desolvation of biomolecules is required for ligand association, as must occur in signaling, formation of complexes, drug binding and catalysis. Many current, commonly used tools are either insufficiently accurate, or too expensive to be used routinely, or both. A central interest is the development of new theoretical techniques with both improved accuracy and cost efficiency. A number of different physical formulations of solvation are currently under consideration in the literature. These include molecular simulations, density functionals, integral equations, and continuum electrostatics. Each has its own profile in terms of biophysical rigor and computational efficiency.

This workshop will highlight recent advances in both the derivation of physical formulations as well as in the formulation of approximate solutions to the various models. Some methods deal directly with particle trajectories while others involve direct calculations of the probability distributions. Often the results of trajectories are put into the form of distribution functions. Most mechanical averages and fluctuations are easily extracted from moment integrals over such distributions and so it is natural that they become the central objects for comparison.

We will consider recent contributions from fields such as Finite Difference Poisson Boltzmann, Molecular Integral Equations, Density Function Theories and Computer Simulations, all in both classical and quantum mechanical formulations. The understanding of the underlying physical principles will be addressed as well. The dielectric effect of solvents is key to their solvation activity, and this effect is strongly modulated by combinations of hydrophobic and hydrophilic entities in many biological and other systems. The role of emergence in the behavior of solvent systems is also of critical importance. Mathematical methods emphasizing multi-resolution, and multi-grid, methods are in common use but progress is not uniform in adopting techniques from the recent literature. A key objective will be the use of more efficient mathematical methods applied to the most robust physical formulations of solvation.