A consensus view of protein dynamics
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 ≈50 years of CPU) allowed us to obtain a robust-consensus picture of protein dynamics in aqueous solution.
- Publication:
-
Proceedings of the National Academy of Science
- Pub Date:
- January 2007
- DOI:
- 10.1073/pnas.0605534104
- Bibcode:
- 2007PNAS..104..796R