• openAccess   First-passage-time analysis of atomic-resolution simulations of the ionic transport in a bacterial porin 

      Calero, Carles; Faraudo, Jordi; Aguilella-Arzo, Marcel American Physical Society (2011-02-16)
      We have studied the dynamics of chloride and potassium ions in the interior of the Outer membrane porin F (OmpF) under the influence of an external electric field. From the results of extensive all-atom molecular dynamics ...
    • closedAccess   Unraveling the role of protein dynamics in dihydrofolate reductase catalysis 

      Moliner, Vicent; Ruiz-Pernía, José Javier; Luk, Louis Y. P.; Dawson, William M.; Roca, Maite; Loveridge, E. Joel; Glowacki, David R.; Harvey, Jeremy N.; Mulholland, Adrian J.; Tuñón, Iñaki; Allemann, Rudolf K. National Academy of Sciences (2013)
      Protein dynamics have controversially been proposed to be at the heart of enzyme catalysis, but identification and analysis of dynamical effects in enzyme-catalyzed reactions have proved very challenging. Here, we tackle ...