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Modelling by Natural Moves

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The development of conformational sampling algorithms capable of advancing the impact of structural simulation on molecular biology will require synergistic adaptation of many methods and concepts. If accomplished, coarse-grained or atomistic simulations can predict equilibrium features of biological activity or functionally relevant molecular motion and aid experimental modelling and design at the nanometer scale.

Here, we present an algorithm that enables rapid exploration of the conformational space of large macromolecular machines and supports modelling with customizable (hierarchical) degrees of freedom. Its impact on molecular (structural) biology research is demonstrated through applications for computational epigenetics, RNA based nanotechnology and macromolecular refinement.

This talk is part of the Theory - Chemistry Research Interest Group series.

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