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 effect of pH on the supramolecular structure of Helicobacter pylori urease was studied by means of molecular dynamics simulations at seven different pHs. Appropriate urease charge distributions […]

    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 two major classes of enzymes responsible for the break down of carbohydrates in nature. Here we showed that two GHs (in particular, two O-glucosaminyl glucosidases) can […]

    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 the fibril axis and the plane radial to the fibril core, following a cooperative mechanism characterized by the formation of a 1:1 stoichiometric complex. Amyloids […]

    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 work reports the results of a computational study aimed to understand the behaviour of the pro-apoptotic protein Bak, which belongs to the Bcl-2 family of […]

    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 are among the main sources of energy and structural building blocks for almost all forms of life. Because of their degradability, resorbability, and biocompatibility, 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 relevant and timely. Scanning electron microscopy and colony forming unit counting are commonly used techniques but require sophisticated sample preparation and long incubation time. Here, […]

    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 containing 201 and 314 atoms. This combined experimental and computational modelling study provides new insights into the PtNi alloy surface chemistry under reactive environments. It […]

    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 of planar organic radicals are intensively pursued by virtue of their technologically relevant properties. Yet, these π-stacks are commonly unstable against π-dimerization. In this computational […]

    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 model. In the present study a detailed comparison of the electronic structure provided from rigorous core-hole theory and from the equivalent core, Z + 1 […]

    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, is discovered based on the boron cluster C2B9H12− and an aromatic π system. The X‐ray diffraction studies indicate that the nido‐cage⋅⋅⋅π bonding presents parallel‐displaced or T‐shaped geometries. […]