Počet záznamů: 1

Gyration- and Inertia-Tensor-Based Collective Coordinates for Metadynamics. Application on the Conformational Behavior of Polyalanine Peptides and Trp-Cage Folding

  1. 1.
    0369244 - UOCHB-X 2012 RIV US eng J - Článek v odborném periodiku
    Vymětal, Jiří - Vondrášek, Jiří
    Gyration- and Inertia-Tensor-Based Collective Coordinates for Metadynamics. Application on the Conformational Behavior of Polyalanine Peptides and Trp-Cage Folding.
    Journal of Physical Chemistry A. Roč. 115, č. 41 (2011), s. 11455-11465 ISSN 1089-5639
    Výzkumný záměr: CEZ:AV0Z40550506
    Klíčová slova: metadynamics * protein folding * molecular simulations * collective coordinates
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 2.946, rok: 2011

    Effective simulations of proteins, their complexes, and other amino acid polymers such as peptides or peptoids are critically dependent on the performance of the simulation methods and their ability to map the conformational space of the molecule in question. In the presented study, we show that metadynamics and chosen collective coordinates-the principal moments of the tensors of gyration and inertia, the principal radii of gyration around the principal axes, asphericity, acylindricity, and anisotropy-can be used as a powerful combination to map the conformational space of peptides and proteins.
    Trvalý link: http://hdl.handle.net/11104/0006737