A consensus view of protein dynamics.
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.
Rueda
Manuel
M
Molecular Modelling and Bioinformatics Unit, and Structural Biology Node, Institut de Recerca Biomèdica, Parc Científic de Barcelona, Josep Samitier 1-5, 08028 Barcelona, Spain.
Ferrer-Costa
Carles
C
Meyer
Tim
T
Pérez
Alberto
A
Camps
Jordi
J
Hospital
Adam
A
Gelpí
Josep Lluis
JL
Orozco
Modesto
M
D019295:Computational Biology; D003198:Computer Simulation; D018360:Crystallography, X-Ray; D008958:Models, Molecular; D019906:Nuclear Magnetic Resonance, Biomolecular; D011485:Protein Binding; D011487:Protein Conformation; D017510:Protein Folding; D011506:Proteins / Q000737:chemistry* / Q000378:metabolism*
D011506:Proteins