Browsing by Author "Giorgino, Toni"

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  • Pérez Hernández, Guillermo; Paul, Fabian; Giorgino, Toni; De Fabritiis, Gianni (American Institute of Physics (AIP), 2013)
    A goal in the kinetic characterization of a macromolecular system is the description of its slow relaxation processes via (i) identification of the structural changes involved in these processes and (ii) estimation of the ...
  • Torrens Fontanals, Mariona; Peralta-Garcia, Alejandro; Talarico, Carmine; Guixà González, Ramon, 1978-; Giorgino, Toni; Selent, Jana (Oxford University Press, 2022)
    SCoV2-MD (www.scov2-md.org) is a new online resource that systematically organizes atomistic simulations of the SARS-CoV-2 proteome. The database includes simulations produced by leading groups using molecular dynamics ...
  • Doerr, Stefan, 1987-; Majewski, Maciej; Pérez, Adrià; Krämer, Andreas; Clementi, Cecilia; Noé, Frank; Giorgino, Toni; De Fabritiis, Gianni (American Chemical Society (ACS), 2021)
    Molecular dynamics simulations provide a mechanistic description of molecules by relying on empirical potentials. The quality and transferability of such potentials can be improved leveraging data-driven models derived ...