Palma, SICJ, Esteves C, Pádua AC, Alves CM, Santos GMC, Costa HMA, Dionisio M, Gamboa H, Gruber J, Roque ACA.
2019.
Enhanced gas sensing with soft functional materials, May 2019. ISOEN 2019 - 18th International Symposium on Olfaction and Electronic Nose, Proceedings. , Fukuoka, Japan: Institute of Electrical and Electronics Engineers Inc.
AbstractThe materials described in this work result from the selfassembly of liquid crystals and ionic liquids into droplets,
stabilized within a biopolymeric matrix. These systems are
extremely versatile gels, in terms of composition, and offer
potential for fine tuning of both structure and function, as
each individual component can be varied. Here, the
characterization and application of these gels as sensing thin
films in gas sensor devices is presented. The unique
supramolecular structure of the gels is explored for molecular
recognition of volatile organic compounds (VOCs) by
employing gels with distinct formulations to yield
combinatorial optical and electrical responses used in the
distinction and identification of VOCs.
Carvalho, H, Branco R, Leite F, Matzapetakis M, Roque ACA, Iranzo O.
2019.
Hydrolytic zinc metallopeptides using a computational multi-state design approach. Catalysis Science Technology. 9(23):6723-6736.
AbstractHydrolytic zinc enzymes are common targets for protein design. The versatility of the zinc chemistry can be combined with the usage of small protein scaffolds for biocatalytic applications. Despite this, the computational design of metal-containing proteins remains challenging due to the need to properly model protein–metal interactions. We addressed these issues by developing a computational multi-state design approach of artificial zinc hydrolases based on small protein scaffolds. The zinc-finger peptide Sp1f2 was redesigned to accommodate a catalytic zinc centre and the villin headpiece C-terminal subdomain HP35 was de novo designed for metal-binding and catalytic activity. Both metallopeptides exhibited metal-induced folding (KZnP,app ≈ 2 × 105 M−1) and hydrolytic activity (k2 ≈ 0.1 M−1 s−1) towards an ester substrate. By focusing on the inherent flexibility of small proteins and their interactions with the metal ion by molecular dynamics simulations and spectroscopic studies, we identified current limitations on computational design of metalloenzymes and propose how these can be overcome by integrating information of protein–metal interactions in long time scale simulations.