Modeling Experiments in Simulations and Simulations in Experiments: Combining Biomolecular Simulations with Low-Resolution Measurements

Wednesday 23 November 2016

Abstract. Modeling and simulations of complex biological macromolecules has made tremendous progress since the 1960s as the result of a wonderful marriage of theoretical and computational advances. However, while molecular dynamics simulations have been wonderful at exploring and explaining the atomic detail of processes, with a few exceptions it is not until the last few years these methods have become predictive enough to compete with experimental techniques. I will discuss some of these challenges, such as whether force fields are accurate enough and if we should reconsider some of the decisions made in the 60s in the light of computational advances. Can we find better ways to combine molecular dynamics with experimental measurements to gain insight? I will discuss how simulations have been used by a number of teams to mimic and reproduce experimental measurements in innovative ways (as well as some failures, in particular our own ones). Experiments are also increasingly designed to specifically probe simulation results, which opens new exciting opportunities. How is low-resolution or even time-dependent experimental data best integrated into simulations, why is it useful, and where should we head in the near future?