Physical theories of solvation and their approximate numerical
have advanced significantly in recent years. Solvation
biomolecules are critical to their biological activity. The
which water molecules play a structural role in biomolecules is
to be extensive, yet not fully explored. Moreover, the
of biomolecules is required for ligand association, as must
signaling, formation of complexes, drug binding and catalysis.
current, commonly used tools are either insufficiently
too expensive to be used routinely, or both. A central interest
development of new theoretical techniques with both improved
and cost efficiency. A number of different physical
solvation are currently under consideration in the literature.
include molecular simulations, density functionals, integral
and continuum electrostatics. Each has its own profile in terms
biophysical rigor and computational efficiency.
This workshop will highlight recent advances in both the
of physical formulations as well as in the formulation of
solutions to the various models. Some methods deal directly
particle trajectories while others involve direct calculations
probability distributions. Often the results of trajectories
into the form of distribution functions. Most mechanical
and fluctuations are easily extracted from moment integrals
such distributions and so it is natural that they become the
objects for comparison.
We will consider recent contributions from fields such as
Difference Poisson Boltzmann, Molecular Integral Equations,
Function Theories and Computer Simulations, all in both
quantum mechanical formulations. The understanding of the
physical principles will be addressed as well. The dielectric
effect of solvents is key to their solvation activity, and
effect is strongly modulated by combinations of hydrophobic and
hydrophilic entities in many biological and other systems. The
of emergence in the behavior of solvent systems is also of
importance. Mathematical methods emphasizing multi-resolution,
multi-grid, methods are in common use but progress is not
in adopting techniques from the recent literature. A key
will be the use of more efficient mathematical methods applied
the most robust physical formulations of solvation.