A consensus view of protein dynamics

ISSN
0027-8424
Date Issued
2007-01-16
Author(s)
Rueda, Manuel
Ferrer-Costa, Carles
Pérez, Alberto
Camps, Jordi
Hospital, Adam
Gelpí, Josep Lluis
Orozco, Modesto
DOI
10.1073/pnas.0605534104
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.