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Proc Natl Acad Sci U S A. 2007 Jan 16;104(3):796-801. Epub 2007 Jan 10.

A consensus view of protein dynamics.

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  • 1Molecular Modelling and Bioinformatics Unit, and Structural Biology Node, Institut de Recerca Biomèdica, Parc Científic de Barcelona, Josep Samitier 1-5, 08028 Barcelona, Spain.


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.

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