We present a highly scalable DFT-based QM/MM implementation developed within MiMiC, a recently introduced multiscale modeling framework that uses a loose-coupling strategy in conjunction with a multiple-program multiple-data (MPMD) approach. The computation of electrostatic QM/MM interactions is parallelized exploiting both distributed- and shared-memory strategies. Here, we use the efficient CPMD ...

XTHs (xylogclucan endotransglucosylase/hydrolases) are a group of plant enzymes that regulate xyloglucan crosslinking in cell walls and play an essential role in regulation of plant growth. It is thought that XTHs play an integral role in the way the parasitic vine plant Cuscuta is able to penetrate host plant cell walls. Parasitic higher plants are a formidable threat to agricultural production ...

XTH er en gruppe enzymer som ble oppdaget tidlig på 90 tallet og muligens er involvert i Cuscuta infeksjonen av tomater. En nylig studie gjort ved arktisk og marin biologi UIT viser at Brilliant Blue R250 fungerer som en god inhibitor mot disse enzymene. I dette prosjektet ble det fokusert på å syntetisere strukturelt like molekyler for å potensielt øke vannløseligheten og inhibitoraktiviteten. ...

Understanding fish‐microbial relationships may be of great value for fish producers as fish growth, development and welfare are influenced by the microbial community associated with the rearing systems and fish surfaces. Accurate methods to generate and analyze these microbial communities would be an important tool to help improve understanding of microbial effects in the industry. In this study, ...

We present the extension of the quantum/classical polarizable fluctuating charge model to the calculation of single residues of quadratic response functions, as required for the computational modeling of two-photon absorption cross sections. By virtue of a variational formulation of the quantum/classical polarizable coupling, we are able to exploit an atomic orbital-based quasienergy formalism to ...

The polarizable embedding (PE) model is a fragment‐based quantum‐classical approach aimed at accurate inclusion of environment effects in quantum‐mechanical response property calculations. The aim of this tutorial review is to give insight into the practical use of the PE model. Starting from a set of molecular structures and until you arrive at the final property, there are many crucial details to ...

N-acetylneuraminate lyases (NALs) are enzymes that catalyze the reversible cleavage and synthesis of sialic acids. They are therefore commonly used for the production of these high-value sugars. This study presents the recombinant production, together with biochemical and structural data, of the NAL from the psychrophilic bacterium Aliivibrio salmonicida LFI1238 (AsNAL). Our characterization shows ...

Breitfussins are a group of a closely related heterocyclic compounds. They consist of a tetracyclic structure with an indole, an oxazole and a pyrrole. The breitfussins exhibit interesting biological activity and analogues synthesis and biological evaluation is ongoing. Phorbazoles have a structural similarity with breitfussins in which a phenol replaces the indole. As a part of this, synthesis of ...

<i>Background</i>: Bacterial communication through quorum sensing (QS) systems has been reported to be important in coordinating several traits such as biofilm formation. In <i>Aliivibrio salmonicida</i> two QS systems the LuxI/R and AinS/R, have been shown to be responsible for the production of eight acyl-homoserine lactones (AHLs) in a cell density dependent manner. We have previously ...

Wheat is an important staple grain for humankind globally because of its end-use quality and nutritional properties and its adaptability to diverse climates. For a small proportion of the population, specific wheat proteins can trigger adverse immune responses and clinical manifestations such as celiac disease, wheat allergy, baker’s asthma, and wheat-dependent exercise-induced anaphylaxis (WDEIA). ...