A consensus view of protein dynamics.
|Title||A consensus view of protein dynamics.|
|Publication Type||Journal Article|
|Year of Publication||2007|
|Authors||Rueda, Manuel, Ferrer-Costa Carles, Meyer Tim, Pérez Alberto, Camps Jordi, Hospital Adam, Gelpí Josep-Lluis, and Orozco Modesto|
|Journal||Proc Natl Acad Sci U S A|
|Date Published||2007 Jan 16|
|Keywords||Biomolecular, Computational Biology, Computer Simulation, Crystallography, Models, Molecular, Nuclear Magnetic Resonance, Protein Binding, Protein Conformation, Protein Folding, Proteins, X-Ray|
The dynamics of proteins in aqueous solution has been investigated through a massive approach based on "state of the art" molecular dynamics simulations performed for all protein metafolds using the four most popular force fields (OPLS, CHARMM, AMBER, and GROMOS). A detailed analysis of the massive database of trajectories (>1.5 terabytes of data obtained using approximately 50 years of CPU) allowed us to obtain a robust-consensus picture of protein dynamics in aqueous solution.