Flap opening dynamics in HIV-1 protease explored with a coarse-grained model (Articolo in rivista)

Type
Label
  • Flap opening dynamics in HIV-1 protease explored with a coarse-grained model (Articolo in rivista) (literal)
Anno
  • 2007-01-01T00:00:00+01:00 (literal)
Alternative label
  • Tozzini, V; Trylska, J; Chang, CE; McCammon, JA (2007)
    Flap opening dynamics in HIV-1 protease explored with a coarse-grained model
    in Journal of structural biology (Print)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Tozzini, V; Trylska, J; Chang, CE; McCammon, JA (literal)
Pagina inizio
  • 606 (literal)
Pagina fine
  • 615 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 157 (literal)
Rivista
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Scuola Normale Super Pisa, NEST, INFM, CNR, I-51626 Pisa, Italy; Warsaw Univ, Interdisciplinary Ctr Math & Computat Modelling, PL-02106 Warsaw, Poland; Univ Calif San Diego, Dept Chem & Biochem, Ctr Theoret Biol Phys, San Diego, CA 92103 USA; Univ Calif San Diego, Dept Pharmacol, Howard Hughes Med Inst, La Jolla, CA 92093 USA (literal)
Titolo
  • Flap opening dynamics in HIV-1 protease explored with a coarse-grained model (literal)
Abstract
  • We present a one-bead coarse-grained model that enables dynamical simulations of proteins on the time scale of tens of microseconds. The parameterization of the force field includes accurate conformational terms that allow for fast and reliable exploration of the configurational space. The model is applied to the dynamics of flap opening in HIV-1 protease. The experimental structure of the recently crystallized semi-open conformation of HIV-1 protease is well reproduced in the simulation, which supports the accuracy of our model. Thanks to very long simulations and extensive sampling of opening and closing events, we also investigate the thermodynamics and kinetics of the opening process. We have shown that the effect of the solvent slows down the dynamics to the experimentally observed time scales. The model is found to be reliable for application to substrate docking simulations, which are currently in progress. (c) 2006 Elsevier Inc. All rights reserved. (literal)
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