Targeting biomolecular flexibility with metadynamics.

Abstract

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/j.sbi.2010.01.011

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@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} }