Targeting biomolecular flexibility with metadynamics. Curr Opin Struct Biol 2010 Apr;20(2):148-54
Date
02/23/2010Pubmed ID
20171876DOI
10.1016/j.sbi.2010.01.011Scopus ID
2-s2.0-77951294588 (requires institutional sign-in at Scopus site) 135 CitationsAbstract
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.
Author List
Leone V, Marinelli F, Carloni P, Parrinello MAuthors
Vanessa Leone PhD Assistant Professor in the Biophysics department at Medical College of WisconsinFabrizio Marinelli PhD Associate Professor in the Biophysics department at Medical College of Wisconsin
MESH terms used to index this publication - Major topics in bold
AnimalsBinding Sites
Databases, Protein
Humans
Models, Molecular
Molecular Dynamics Simulation
Nuclear Magnetic Resonance, Biomolecular
Protein Conformation
Protein Folding
Proteins
