Theme:

Continuum and semi-continuum models of biomolecules have been shown to be powerful. Such models are coarse-grained descriptions of biomolecular systems that are atomistic in nature, and have been widely used to calculate biomolecular interaction energies, to simulate conformational changes of large biomolecules, and to describe molecular binding and transport. While continuum models are much more efficient than atomistic models, challenges remain to improve the accuracy of such models as well as to develop more reliable and efficient numerical methods.

This workshop brings together experts in interdisciplinary areas of biochemistry, biophysics, mathematics, and scientific computing to report and discuss the latest advances in continuum modeling of biomolecular systems. Many aspects of such advances---theories, modeling tools, numerical methods, and applications---are to be discussed. We aim at examining the power, limitation, and potential extension of coarse-grained approaches. In particular, we shall make an effort in bridging the continuum and semi-continuum approaches with discrete approaches such molecular dynamics simulations. We shall also strive to bring modern mathematics and computational techniques to the frontiers of biomolecular modeling.

We believe this workshop will promote cross-disciplinary interactions, and provide a platform of learning, training and communication for young scientists and students in these areas.

Topics:

This workshop will cover a wide spectrum of topics that include but are not limited to:

• Molecular surface generation.
• Implicit solvation models. Other hybrid solvation models.
• Variational solvation and levelset method.
• Continuum electrostatics: Poisson-Boltzmann Theory and Generalized Born models, reaction-field methods, fast algorithms.
• Free energy calculations.
• Biomolecular diffusion, reaction, and transport.
• Hydrophobic interactions.
• Molecular recognition.
• Mechanical properties.
• Proteins, membranes, and ion channels.
• Multiscale modeling. Mapping between continuum, molecular dynamics, and quantum mechanical descriptions.