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.
Leone
Vanessa
V
International School for Advanced Studies (SISSA-ISAS) and DEMOCRITOS, Trieste, Italy.
Marinelli
Fabrizio
F
Carloni
Paolo
P
Parrinello
Michele
M
D000818:Animals; D001665:Binding Sites; D030562:Databases, Protein; D006801:Humans; D008958:Models, Molecular; D056004:Molecular Dynamics Simulation; D019906:Nuclear Magnetic Resonance, Biomolecular; D011487:Protein Conformation; D017510:Protein Folding; D011506:Proteins / Q000737:chemistry*
D011506:Proteins