Konferenzservice Mandl

Zusammenfassung: 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.

Zusammenfassung: Understanding the flow of energy within and between molecules is essential to the development of a fundamental understanding of the nature of all chemical processes. Furthermore, the deepest understanding can be achieved when phenomena are dealt with at the molecular level, connecting quantum-state, time-resolved and other modern methods of experimentation to ab initio theoretical study. The Gordon Research Conference on Molecular Energy Transfer will bring scientists together concerned with a wide variety of interests spanning chemistry, physics and biology, yet unified by the idea that developing a molecular picture of chemical dynamics is a central goal of their endeavors. An important aspect of this field is the fact that nearly every forefront topic of inquiry is well represented by experimental and theoretical advances. Topics of interest to this community are remarkably diverse, as the emphasis on deriving fundamental understanding often leads to insights in real world phenomena or even development of novel technologies.