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000201280 1001_ $$0P:(DE-HGF)0$$aLeone, Vanessa$$b0
000201280 245__ $$aTargeting biomolecular flexibility with metadynamics
000201280 260__ $$aAmsterdam [u.a.]$$bElsevier$$c2010
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000201280 520__ $$aMetadynamics calculations allow investigating structure, plasticity, and energetics in a variety of biological processes spanning from molecular docking to protein folding. Recent theoretical developments have led to applications to increasingly complex systems and processes stepping up the biological relevance of the problem solved. Here, after summarizing recent technical advances and applications, we give a perspective of the method as a tool for enzymology and for the prediction of NMR and other spectroscopic data.
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000201280 7001_ $$0P:(DE-HGF)0$$aMarinelli, Fabrizio$$b1
000201280 7001_ $$0P:(DE-Juel1)145614$$aCarloni, Paolo$$b2$$eCorresponding Author$$ufzj
000201280 7001_ $$0P:(DE-HGF)0$$aParrinello, Michele$$b3
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