Browsing by Author "Pérez, Adrià"

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  • Herrera Nieto, Pablo; Pérez, Adrià; De Fabritiis, Gianni (Nature Research, 2020)
    The exploration of intrinsically disordered proteins in isolation is a crucial step to understand their complex dynamical behavior. In particular, the emergence of partially ordered states has not been explored in depth. ...
  • Wang, Jiang; Olsson, Simon; Wehmeyer, Christoph; Pérez, Adrià; Charron, Nicholas E.; De Fabritiis, Gianni; Noé, Frank; Clementi, Cecilia (American Chemical Society (ACS), 2019)
    Atomistic or ab initio molecular dynamics simulations are widely used to predict thermodynamics and kinetics and relate them to molecular structure. A common approach to go beyond the time- and length-scales accessible ...
  • Pérez, Adrià; Martínez Rosell, Gerard, 1990-; De Fabritiis, Gianni (Elsevier, 2018)
    Classical molecular dynamics (MD) simulations will be able to reach sampling in the second timescale within five years, producing petabytes of simulation data at current force field accuracy. Notwithstanding this, MD will ...
  • Olehnovics, Edgar; Yin, Junqi; Pérez, Adrià; De Fabritiis, Gianni; Bonomo, Robert A.; Bhowmik, Debsindhu; Haider, Shozeb (Frontiers, 2021)
    Class A β-lactamases are known for being able to rapidly gain broad spectrum catalytic efficiency against most β-lactamase inhibitor combinations as a result of elusively minor point mutations. The evolution in class A ...
  • 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 ...