Kresten Lindorff-Larsen’s Post

View profile for Kresten Lindorff-Larsen

Professor at University of Copenhagen

Time-resolved experiments are powerful and information rich, but are difficult to integrate with MD simulations The dynamic duo, Carl G. Henning Hansen and Simone Orioli, developed a version of Bayesian-Maximum Entropy reweighting that uses time-dependent priors from low-dimensional representations of MD simulations The key idea is that one of the most easily accessible pieces of information from experiments is the timescale, and so we argue that simulations are better used to interpret mechanisms than to predict timescales We demonstrate tr-BME using tr-SAXS experiments but the method is general. We model the dynamics as diffusive motions on a free-energy landscape, which enables us to model the dynamics of processes much slower than those accessible to direct simulations https://lnkd.in/dxauWCBS

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