Proteins are the molecular engines of life. Their broad range of biological tasks and functions is reflected in the large diversity of specific structural and dynamical characteristics they display. Whereas a large body of structural information has been gathered over the past decades, dynamical insight is still scarce. Yet, only an understanding of the structural dynamics, i.e. of the relation between structure and dynamics, will unravel the complex mysteries of biomolecular function and its various roles in cellular processes. Understanding structural dynamics of biomolecules is a prerequisite for successfully designing new drugs against existing and emerging diseases.
The study of complex biomolecular dynamics has seen remarkable enhancements in computational algorithms and resources alongside impressive advances in experimental methodologies. Increasingly, the spatial and time domains accessible to state-of-the-art computational models and experiments are commensurate, providing opportunities for previously unprecedented critical comparisons of the predictions of computational models as well as the molecular-level interpretation of experimental data.
The "TSRC Protein Dynamics Workshop" has been held biennially in the odd calendar years since 1999 at the Telluride Science Research Center (TSRC) in Telluride, Colorado. The TSRC Protein Dynamics Workshop has traditionally included scientists using computational and experimental approaches to address fundamental problems in protein dynamics. The participation has largely been restricted to junior and senior faculty, with very limited participation of graduate students and postdoctoral research scientists. Since 2014, the Les Houches – TSRC Protein Dynamics Workshop is held in the even calendar years and builds on the reputation and tradition of the highly successful TSRC Protein Dynamics Workshop while expanding the scope and impact in two important ways: a) the vast majority of participants will be from Europe and b) the workshop admits 30 graduate students and postdoctoral scientists.
The 2018 Les Houches - Telluride Science Research Center Workshop on Protein Dynamics will be a forum for teaching, presenting and discussing results from the application of state-of-the-art theoretical/computational approaches and experimental techniques to studying protein dynamics.
The activities of the 2018 Les Houches - TSRC Protein Dynamics Workshop will place a particular focus on the (1) presentation of new results and outstanding challenges in the field of protein dynamics and (2) comparison of theoretical and computational predictions with the results of experimental studies.
Specific topics of focus that will be addressed in pedagogical lectures and research presentations include:
• computational approaches to simulate the molecular dynamics of globular, intrinsically disordered and membrane proteins
• direct comparison of state-of-the-art quantum mechanical and molecular dynamics simulations and time-resolved x-ray scattering of protein dynamics in photolysis, light-harvesting, and ligand binding
• quantitative analysis of contributions of dynamics and of entropy to the thermodynamics of protein-protein and protein-ligand interactions through comparison of simulation and NMR experiments
• characterization of the effects of the environment of a protein (aqueous solvent, membrane, and crowded environment of the cell) on its dynamics and function, using a variety of scattering techniques and MD simulations
• numerical algorithms that allow exploring the dynamics of complex biomolecular systems on increased time- and length-scales and technological advances that in turn increase the time- and space resolution in experimental observations