Molecular motions in drug design: The coming age of the metadynamics method

Xevi Biarnés, Salvatore Bongarzone, Attilio Vittorio Vargiu, Paolo Carloni, Paolo Ruggerone

Producció científica: Article en revista indexadaArticleAvaluat per experts

36 Cites (Scopus)

Resum

Metadynamics 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.

Idioma originalAnglès
Pàgines (de-a)395-402
Nombre de pàgines8
RevistaJournal of Computer-Aided Molecular Design
Volum25
Número5
DOIs
Estat de la publicacióPublicada - de maig 2011
Publicat externament

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