Publicaciones en colaboración con investigadores/as de University of Cambridge (24)

2022

  1. A Chirality-Based Quantum Leap

    ACS Nano, Vol. 16, Núm. 4, pp. 4989-5035

  2. Semi-empirical and linear-scaling DFT methods to characterize duplex DNA and G-quadruplexes in the presence of interacting small molecules

    Physical Chemistry Chemical Physics, Vol. 24, Núm. 19, pp. 11510-11519

2018

  1. Mechanical architecture and folding of E. coli type 1 pilus domains

    Nature Communications, Vol. 9, Núm. 1

2017

  1. Mechanism of O2 diffusion and reduction in FeFe hydrogenases

    Nature Chemistry, Vol. 9, Núm. 1, pp. 88-95

  2. Simulations of water nano-confined between corrugated planes

    Journal of Chemical Physics, Vol. 147, Núm. 19

2016

  1. Continuous melting through a hexatic phase in confined bilayer water

    Physical Review E, Vol. 93, Núm. 6

  2. Enhanced Configurational Entropy in High-Density Nanoconfined Bilayer Ice

    Physical Review Letters, Vol. 116, Núm. 8

  3. Markov state models of protein misfolding

    Journal of Chemical Physics, Vol. 144, Núm. 7

2015

  1. Dependence of internal friction on folding mechanism

    Journal of the American Chemical Society, Vol. 137, Núm. 9, pp. 3283-3290

  2. Identification of mutational hot spots for substrate diffusion: Application to myoglobin

    Journal of Chemical Theory and Computation, Vol. 11, Núm. 4, pp. 1919-1927

  3. The response of greek key proteins to changes in connectivity depends on the nature of their secondary structure

    Journal of Molecular Biology, Vol. 427, Núm. 12, pp. 2159-2165

2014

  1. Aerobic damage to [FeFe]-hydrogenases: Activation barriers for the chemical attachment of O2

    Angewandte Chemie - International Edition, Vol. 53, Núm. 16, pp. 4081-4084

  2. Coarse-grained simulation of iintrinsically disordered proteins

    Computational Approaches to Protein Dynamics: From Quantum to Coarse-Grained Methods (CRC Press), pp. 283-304

  3. Interplay between partner and ligand facilitates the folding and binding of an intrinsically disordered protein

    Proceedings of the National Academy of Sciences of the United States of America, Vol. 111, Núm. 43, pp. 15420-15425

  4. Molecular origins of internal friction effects on protein-folding rates

    Nature Communications, Vol. 5

2013

  1. Engineering folding dynamics from two-state to downhill: Application to λ-repressor

    Journal of Physical Chemistry B, Vol. 117, Núm. 43, pp. 13435-13443

  2. Folding kinetics and unfolded state dynamics of the GB1 hairpin from molecular simulation

    Journal of Chemical Theory and Computation, Vol. 9, Núm. 3, pp. 1743-1753

  3. Knock-on damage in bilayer graphene: Indications for a catalytic pathway

    Physical Review B - Condensed Matter and Materials Physics, Vol. 88, Núm. 24

2012

  1. Elementary time scales for protein folding: Simulation vs. experiment

    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY

  2. Modulation of an IDP binding mechanism and rates by helix propensity and non-native interactions: Association of HIF1α with CBP

    Molecular BioSystems, Vol. 8, Núm. 1, pp. 256-267