IMA Solvation
December 8-12, 2008
http://www.ima.umn.edu/2008-2009/W12.8-12.08/
University of Minnessota, Minneapolis, MN

Organizers:
Michael J. Holst Mathematics, University of California, San Diego
Benedetta Mennucci  Chemistry, University of Pisa
B. Montgomery Pettitt  Chemistry, University of Houston
L. Ridgway Scott  Computer Science/Mathematics, University of Chicago

Description:

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.

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