Free-Energy Calculations. A Mathematical Perspective (15w5128)


(University of Illinois at Urbana-Champaign)

(Ecole des Ponts ParisTech, CERMICS)

(Purdue University)


The Casa Matemática Oaxaca (CMO) will host the "Free-Energy Calculations. A Mathematical Perspective" workshop from July 19th to July 24th, 2015.

Complete understanding of the vast majority of physical, chemical and biological processes requires at its
core knowledge of the underlying free-energy behavior. In the realm of rational drug design, for instance,
predicting how a drug will bind to a protein, or whether it can cross spontaneously the cell membrane to reach
its target, is intimately connected to our ability to determine numerically the relevant free-energy changes
with appropriate accuracy. Though the theoretical foundations of these calculations have been known for many
years, conjunction of milestone developments on the computational front and on the methodological front have
brought the reliable determination of free-energy differences within reach. Much of these developments have
benefited from a strong mathematical support. The focus of the proposed workshop is clearly mathematical and
numerical in nature. Contributions will be presented from a theoretical perspective, rather than a mere
application of an already well-characterized approach. By establishing a bridge between the mathematical and
the physics, chemistry and biology communities, the goal of the workshop is to provide a much clearer view on
the theoretical bases, the range of applicability and the inherent limitations of commonly utilized
free-energy methods. It is expected that the workshop will lead to new mathematical insights and methods,
contributing to make free-energy calculations an important tool for scientific discovery and allowing computer
simulations to keep pace with rapidly developing experimental techniques.

The Casa Matemática Oaxaca (CMO) in Mexico, and the Banff International Research Station for Mathematical Innovation and Discovery (BIRS) in Banff, are collaborative Canada-US-Mexico ventures that provide an environment for creative interaction as well as the exchange of ideas, knowledge, and methods within the Mathematical Sciences, with related disciplines and with industry.

The research station in Banff is supported by Canada's Natural Science and Engineering Research Council (NSERC), the U.S. National Science Foundation (NSF), Alberta's Advanced Education and Technology, and Mexico's Consejo Nacional de Ciencia y Tecnología (CONACYT). The research station in Oaxaca is funded by CONACYT.