Our invited speaker is Didier Devaurs (Grenoble, http://www.linkedin.com/in/devaurs ), details below.

Efficient Strategies to Explore the Conformational Space of Proteins and Molecular Complexes

Didier Devaurs
Postdoctoral Research Associate
Univ. Grenoble Alpes / Inria

Proteins are the main effectors of genomic information and are involved in a wide range of physiological and pathological processes. A protein’s
function is known to be influenced or mediated by its interactions with other molecules. These interactions are often associated with changes in
the protein’s conformation (i.e., its 3D structure). Studying this structure-function relationship requires gathering information about a
protein’s conformational space. While experimental techniques have enabled the description of numerous molecular structures, computational
methods are required to exhaustively explore the conformational space of proteins. However, because of the curse of dimensionality,
conformational exploration remains a critical challenge in structural biology.
In this talk, I will present three strategies (that can be combined) to mitigate the curse of dimensionality when computationally exploring the
conformational space of a protein or a molecular complex. The first strategy consists of using coarse-grained conformational sampling
methods, instead of more accurate but more computationally-expensive all-atom simulation methods. The second strategy consists of guiding the
conformational exploration with experimental data. The third strategy consists of adopting a purely geometric abstraction of the
conformational exploration problem to enhance the scalability of existing computational methods.