With pharma R & D witnessing rising cost, high attrition rates and an overall decline in productivity in recent times, newer approaches are needed for more efficient early phase drug discovery. This thesis describes a new approach, “biofocussed chemoprospecting”. The essence of the approach is to use diverse, yet “bio-like” compounds for efficient hit-finding, along with property filtering and ...

Enzymes are protein molecules that accelerate, or “catalyze”, specific chemical reactions. The reacting molecules, or substrates, bind to the enzyme which then enables their effective conversion into different product molecules. Virtually all metabolic processes in the cell need enzymes to occur at speeds fast enough to maintain life. The kinases are a large group of phosphotransferases, i.e. enzymes ...

Bioinformatics has seen an extreme data growth in later years due to the reduction in cost per megabase of sequencing, which today is around 1/400,000th of the cost in 2001. This reduction in cost enables new types of studies, such as searching for novel enzymes in marine environments using metagenomic approaches. However, it also leads to an increase in volume of data, which shifts overall cost ...

Synergistic theoretical and experimental approaches to challenging chemical problems have become more and more widespread, due to the availability of efficient and accurate ab initio quantum chemical models. Limitations to such an approach do, however, still exist. The vast majority of chemical phenomena happens in complex environments, where the molecule of interest can interact with a large number ...

This thesis focuses on metallo-β-lactamases (MBLs) enzymes that break down a wide variety of antibiotics. Bacteria harboring genes expressing MBLs are antibiotic resistant. If the MBL genes are found on mobile genetic elements, the spread of the genes between bacteria becomes easier. To date, there are no MBL inhibitors available for blocking the enzyme activity, and thus there is an urgent need to ...

The research focuses on the characterization of wind flow over complex terrain of Nygårdsfjell and numerical wind flow modelling. In the context to research focus, the main contributions of this research thesis are within the following areas: Characterization of wind flow at the Nygårdsfjell wind farm, situated in the arctic circle in Norway. Wind data is collected from the anemometers installed on ...

The main objectives of this work were to investigate a) the feasibility of depositing multi-walled carbon nanotubes (MWCNTs) homogeneously on metal substrates by electrophoresis and b) the performance of MWCNT coatings as spectrally selective absorbers. Stable aqueous MWCNT suspensions were prepared and employed in electrophoretic deposition (EPD) of MWCNT coatings on aluminum substrates. The surface ...

A wide range of machine learning methods have taken advantage of density estimates and their derivatives, including methodology related to principal manifolds and mode seeking, finding use in a number of real applications. However, research concerned with improving density derivative estimation and its practical use have received relatively limited attention. Also, the fact that the derivatives ...

This thesis focuses on how absorption properties of molecules are influenced by their environment and how this can be calculated accurately. Calculations have been performed with a polarizable embedding (PE) multiscale model. The environment is described classically by charges and electric multipoles for the permanent electrostatics and polarizabilities for polarization interactions. Density-functional ...

This thesis represents an integrated research effort to understand past and present methane cycling on the northern Norwegian margin. Active hydrocarbon seeps in the Hola trough on the Vesterålen continental shelf are found to be fed predominantly by thermogenic methane (and ethane, propane and butane). Most likely derived from Late Jurassic to Early Cretaceous source rocks, these gaseous hydrocarbons ...