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Reaction mechanism of metalloenzymes studied by theoretical methods

Metalloenzymes catalyse a wide variety of reactions in nature. In the thesis, I have studied the reaction mechanism of three metalloenzymes, viz. [NiFe] hydrogenase (H2ase), dimethyl sulfoxide reductase (DMSOR) and formate dehydrogenase (FDH), by theoretical methods, namely quantum mechanics (QM), combined quantum mechanical and molecular mechanics (QM/MM), as well as QM/MM thermodynamic cycle per

Assessment of Computational Methods for Ligand Binding

Most drugs act on biomacromolecules. The Cost of developing new drugs is very high. A method to accurately predict binding affinities would be very useful. We have studied molecular mechanics with generalised Born and surface--area solvation (MM/GBSA) and alchemical free energy perturbation methods (FEP) for use in calculations of ligand binding energies. For the MM/GBSA method we have tested: Ca

A Collective Picture of What Makes People Happy: Words Representing Social Relationships, not Money, are Recurrent with the Word ‘Happiness’

The Internet allows people to freely navigate through news and use that information to reinforce or support their own beliefs in, for example, different social networks. In this chapter we suggest that the representation of current predominant views in the news can be seen as collective expressions within a society. Seeing that the notion of what makes individuals happy has been of increasing inte

Alumnnätverket

Gå med i Alumnnätverket Ta del av medlemsförmåner, evenemang och nyheter Medlemsförmåner Läs om rabatter, inbjudningar och annat du får som medlem i Alumnnätverket. Alumnevenemang Håll kontakten och träffa andra alumner på kulturevenemang, mingel och branschevent. Nyhetskanaler Inspireras av berättelser och uppdateringar från andra alumner genom vårt nyhetsbrev, vår blogg och sociala medier. Du be

https://www.lu.se/samverkan-och-innovation/alumnnatverket - 2026-05-30