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000201282 1001_ $$0P:(DE-HGF)0$$aBiarnés, Xevi$$b0
000201282 245__ $$aMolecular motions in drug design: the coming age of the metadynamics method
000201282 260__ $$aDordrecht [u.a.]$$bSpringer Science + Business Media B.V$$c2011
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000201282 520__ $$aMetadynamics is emerging as a useful free energy method in physics, chemistry and biology. Recently, it has been applied also to investigate ligand binding to biomolecules of pharmacological interest. Here, after introducing the basic idea of the method, we review applications to challenging targets for pharmaceutical intervention. We show that this methodology, especially when combined with a variety of other computational approaches such as molecular docking and/or molecular dynamics simulation, may be useful to predict structure and energetics of ligand/target complexes even when the targets lack a deep binding cavity, such as DNA and proteins undergoing fibrillation in neurodegenerative diseases. Furthermore, the method allows investigating the routes of molecular recognition and the associated binding energy profiles, providing a molecular interpretation to experimental data.
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000201282 7001_ $$0P:(DE-HGF)0$$aBongarzone, Salvatore$$b1
000201282 7001_ $$0P:(DE-HGF)0$$aVargiu, Attilio Vittorio$$b2
000201282 7001_ $$0P:(DE-Juel1)145614$$aCarloni, Paolo$$b3$$ufzj
000201282 7001_ $$0P:(DE-HGF)0$$aRuggerone, Paolo$$b4$$eCorresponding Author
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