Targeting biomolecular flexibility with metadynamics.


Metadynamics 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.

DOI: 10.1016/

3 Figures and Tables

Citations per Year

103 Citations

Semantic Scholar estimates that this publication has 103 citations based on the available data.

See our FAQ for additional information.

Cite this paper

@article{Leone2010TargetingBF, title={Targeting biomolecular flexibility with metadynamics.}, author={Vanessa Leone and Fabrizio Marinelli and Paolo Carloni and Michele Parrinello}, journal={Current opinion in structural biology}, year={2010}, volume={20 2}, pages={148-54} }