Computational models have come a long way in their ability to simulate the most basic biological processes, such as how proteins fold. A new technique should enable scientists to model larger molecules with greater accuracy than ever. The researchers have developed a molecular modeling framework that can more accurately reproduce experimental results with simple coarse-grained models used to simulate protein dynamics. The framework, Observable-driven Design of Effective Molecular Models, incorporates available experimental data in the definition of a coarse-grained simulation model. For a given coarse-grained model, repeating the simulation with incremental changes in the model parameters improves the algorithm's ability to predict, for instance, how a protein will find its functional form. The researchers found their technique can reveal unanticipated molecular properties.
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