Research Highlights

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  • Effect of pH on the supramolecular structure of helicobacter pylori urease by molecular dynamics simulations.

    H. L. Barazorda-Ccahuana, B. Gómez, F. Mas, S. Madurga.Polymers, 12 (2020) 2713. Ammonia production from Helicobacter pylori urease allows the pH of the environment to be regulated. At very acidic pHs protein denaturation occurs. The […]

    A single point mutation converts GH84 O-GlcNAc hydrolases into phosphorylases. Experimental and theoretical evidence.

    A. D. Tezé, J. Coines, L. Raich, V. Kalichuk, C. Solleux, C. Tellier, C. André-Miral, B. Svensson, C. Rovira.J. Am. Chem. Soc., 142 (2020) 2120. Glycoside hydrolases (GHs) and phosphorylases (GPs) are […]

    On the binding of congo red to amyloid fibrils.

    A. Espargaró, S. Llabrés, S. J. Saupe, C. Curutchet, F. J. Luque, R. Sabaté.Angew. Chem. Int. Ed. 59 (2020), 8104-8107. Congo red binds to amyloid fibrils with the long axis oblique to […]

    Molecular determinants for the activation/inhibition of bak protein by BH3 peptides.

    G. Vila-Julià, J. M. Granadino-Roldán, J. J. Perez , J. Rubio-Martinez.J. Chem. Inf. Model., 60 (2020) 1631-1643. Molecular determinants for the activation/inhibition of Bak protein on its active/inactive conformation by BH3 peptides. This […]

    CANDYBOTS: a new generation of 3D‐printed sugar‐based transient small‐scale robots.

    S. Gervasoni, A. Terzopoulou, C. Franco, A. Veciana, N. Pedrini, J. T. Burri, C. de Marco, E. C. Siringil, X‐Zh. Chen, B. J. Nelson, J. Puigmartí-Luis, S. Pané.Adv. Mater., 32 (2020) 2005652. Sugars […]

    Direct and fast assessment of antimicrobial surface activity using molecular dynamics simulation and time-lapse imaging.

    R. Sibilo, I. Mannelli, R. Reigada, C. Manzo, M. A. Noyan, P. Mazumder, V. Pruneri.Anal. Chem., 92 (2020) 6795-6800. With the alarming rise of antimicrobial resistance, studies on bacteria−surface interactions are both […]

    Irreversible structural dynamics on the surface of bimetallic PtNi alloy catalyst under alternating oxidizing and reducing environments.

    I. Khalakhan, L. Vega, M. Vorokhta, T. Skála, F. Viñes, Y. V. Yakovlev, K. M. Neyman, I. Matolínová.Appl. Catal. B: Environ., 264 (2020) 118476 Calculated equilibrium chemical ordering in 1:1 Pt:Ni nanocrystals […]

    Two different mechanisms of stabilization of regular p-stacks of radicals in switchable dithiazolyl-based materials.

    T. Francese, S. Vela, M. Deumal, F. Mota, J.J. Novoa, M. Farnesi Camellone, S. Fabris, R.W.A. Havenith, R. Broer, J. Ribas-Arino.J. Mater. Chem. C., 8 (2020) 5437. Materials based on regular π-stacks […]

    Limitations of the equivalent core model for understanding core-level spectroscopies.

    P. S. Bagus, C. Sousa, F. Illas.Phys. Chem. Chem. Phys. 22(2020) 22617. Scheme of the light absorbance and electron excitaiton on a surface, addressed here by the core-hole theory and the equivalent core […]

    Nido-Cage···pi bond: a non-covalent interaction between boron clusters and aromatic rings and its applications.

    H. Yan, D. Tu, J. Poater, M. Solà.Angew. Chem. Int. Ed., 59 (2020) 9018-9025. Non‐covalent interactions involving multicenter multielectron skeletons such as boron clusters are rare. Now, a non‐covalent interaction, the nido‐cage⋅⋅⋅π bond, […]