Listar ICC_Articles por autoría "efdd9ab6-dfab-4aab-918e-8b540e491e93"

Mostrando ítems 1-3 de 3

    • closedAccess   A fast band–Krylov eigensolver for macromolecular functional motion simulation on multicore architectures and graphics processors 

      Aliaga Estellés, José Ignacio; Alonso-Jordá, Pedro; Badía, José; Chacón, Pablo; Davidovic, Davor; López Blanco, José R.; Quintana-Orti, Enrique S. Elsevier (2016-03-15)
      We introduce a new iterative Krylov subspace-based eigensolver for the simulation of macromolecular motions on desktop multithreaded platforms equipped with multicore processors and, possibly, a graphics accelerator (GPU). ...

    • closedAccess   Exploring large macromolecular functional motions on clusters of multicore processors 

      López Blanco, José R.; Reyes, Ruymán; Aliaga Estellés, José Ignacio; Badía Sala, Rosa María; Chacón, Pablo; Quintana-Orti, Enrique S. Elsevier (2013-08)
      Normal modes in internal coordinates (IC) furnish an excellent way to model functional collective motions of macromolecular machines, but exhibit a high computational cost when applied to large-sized macromolecules. In ...

    • openAccess   iMODS: internal coordinates normal mode analysis server 

      López Blanco, José R.; Aliaga Estellés, José Ignacio; Quintana-Orti, Enrique S.; Chacón, Pablo Oxford University Press (2014)
      Normal mode analysis (NMA) in internal (dihedral) coordinates naturally reproduces the collective functional motions of biological macromolecules. iMODS facilitates the exploration of such modes and generates feasible ...