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QM/MM free-energy perturbation and other methods to estimate ligand-binding affinities

Proteiner är en av människokroppens byggstenar och har en mängd viktiga ochnödvändiga biologiska funktioner genom att delta i kemiska reaktioner och processer.De flesta proteiner har en bindningsficka som styr proteinets biologiska funktiongenom bindning av andra molekyler. Denna biologiska funktion kan i vissa fallkopplas till ett sjukdomstillstånd. Organiska molekyler som binder starkt tillbindnExperimental drug discovery is very time-consuming, risky and comes at a huge cost, typically several billion USD per drug. Even though decades of experimental drug discovery have provided cures of many diseases, there are still diseases for which there is no effective drug available. If drug development could be performedby theoretical and computational methods it would be of great advantage to h

De novo synthesis of thiamine (vitamin B1) is the ancestral state in Plasmodium parasites – evidence from avian haemosporidians

Parasites often have reduced genomes as their own genes become redundant when utilizing their host as a source of metabolites, thus losing their own de novo production of metabolites. Primate malaria parasites can synthesize vitamin B1 (thiamine) de novo but rodent malaria and other genome-sequenced apicomplexans cannot, as the three essential genes responsible for this pathway are absent in their

Plasmodium parasites of birds have the most AT-rich genes of eukaryotes

The genomic architecture of organisms, including nucleotide composition, can be highly variable, even among closely-related species. To better understand the causes leading to structural variation in genomes, information on distinct and diverse genomic features is needed. Malaria parasites are known for encompassing a wide range of genomic GC-content and it has long been thought that Plasmodium fa

Trade Secrets, Big data and Artificial Intelligence Innovation: a Legal Oxymoron?

This chapter will analyse the Trade secret Directive from a technological informed legal perspective, looking at the possibilities and scope of protection that it offers for knowledge based activities and business models. It opens by restating the basic yet important fact that “Information is power”. Asymmetries in information are a fundamental transaction cost and in this sense informational qual

Implementation of the Trade Secrets Directive into National Law: Portugal and Spain

The protection of trade secrets in Portugal and Spain has been derived from general legal principles (of Civil Law, Penal Law and Unfair Marketing Law). This chapter on implementation of the Trade Secrets Directive (TS Directive) in Portugal and Spain presents the traditional views and positions and the implementation of the TS Directive into the respective national legal orders.In Portugal, imple

Translation and other acts of meaning : In between cognitive semiotics and semiotics of culture

If translation is an act of meaning transaction, semiotics should be able to define its specificity in relation to other semiotic acts. Instead, following upon suggestions by Roman Jakobson, the Tartu school, and, more implicitly, Charles Sanders Peirce, the notion of translation has been generalized to cover more or less everything that can be done within and between semiotic resources. In this p

Bats out of the belfry : The nature of metaphor, with special attention to pictorial metaphors

The study of metaphor currently being made in the wake of Lakoff may contribute important knowledge of the traits most relevant to iconicity, but it fails to account for the nature of metaphors, which suppose a wilful misclassification of phenomena, which leads to a state of semantic tension. Taking our point of departure in an interpretation of the Peircean categories that we have proposed in a r