A consensus view of protein dynamics.

TitleA consensus view of protein dynamics.
Publication TypeJournal Article
Year of Publication2007
AuthorsRueda, Manuel, Ferrer-Costa Carles, Meyer Tim, Pérez Alberto, Camps Jordi, Hospital Adam, Gelpí Josep-Lluis, and Orozco Modesto
JournalProc Natl Acad Sci U S A
Volume104
Pagination796-801
Date Published2007 Jan 16
ISSN0027-8424
KeywordsBiomolecular, Computational Biology, Computer Simulation, Crystallography, Models, Molecular, Nuclear Magnetic Resonance, Protein Binding, Protein Conformation, Protein Folding, Proteins, X-Ray
Abstract

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.
DOI10.1073/pnas.0605534104
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