"Gyration- and Inertia-Tensor-Based Collective Coordinates for Metadynamics. Application on the Conformational Behavior of Polyalanine Peptides and Trp-Cage Folding"@en . . "10.1021/jp2065612" . "201636" . "115" . "11"^^ . . "metadynamics; protein folding; molecular simulations; collective coordinates"@en . . . "Gyration- and Inertia-Tensor-Based Collective Coordinates for Metadynamics. Application on the Conformational Behavior of Polyalanine Peptides and Trp-Cage Folding" . "41" . "000295700600037" . . . . "Gyration- and Inertia-Tensor-Based Collective Coordinates for Metadynamics. Application on the Conformational Behavior of Polyalanine Peptides and Trp-Cage Folding"@en . "Vondr\u00E1\u0161ek, Ji\u0159\u00ED" . "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."@en . "[9602D15B7027]" . . . "RIV/61388963:_____/11:00369244!RIV12-AV0-61388963" . "RIV/61388963:_____/11:00369244" . . "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." . "Gyration- and Inertia-Tensor-Based Collective Coordinates for Metadynamics. Application on the Conformational Behavior of Polyalanine Peptides and Trp-Cage Folding" . . "2"^^ . "Z(AV0Z40550506)" . . . "2"^^ . . . "Journal of Physical Chemistry A" . "1089-5639" . . "Vym\u011Btal, Ji\u0159\u00ED" . "US - Spojen\u00E9 st\u00E1ty americk\u00E9" . . .