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We have estimated the activation energy for aromatic oxidation by compound I in cytochrome P450 for a diverse set of 17 substrates using state-of-the-art density functional theory (B3LYP) with large basis sets. The activation energies vary from 60 to 87 kJ/mol. We then test if these results can be reproduced by computationally less demanding methods. The best methods (a B3LYP calculation of the ac
Organometal halide (OMH) perovskites have attracted lots of attention over the last several years due to their very promising performance as the materials for solar cells and light-emitting devices. Photophysical processes in these hybrid organic inorganic semiconductors are still heavily debated. To know precise absorption spectra is absolutely necessary for quantitative understanding of the fund
Isothermal titration calorimetry is increasingly becoming a common tool for the investigation of surfactant association processes. This can be associated with the development of new, sensitive and easy-to-operate commercial equipment, allied with the advantage of producing simultaneous information on the main thermodynamic parameters associated with the process under investigation. However, a sign
Insertions and deletions of entire codons have recently been discovered as a mechanism by which B cells, in addition to conventional base substitution, evolve the antibodies produced by their immunoglobulin genes. These events frequently seem to involve repetitive sequence motifs in the antibody-encoding genes, and it has been suggested that they occur through polymerase slippage. In order to bett
Upon tissue injury and infection both stressed and dying cells can release proteins that normally reside inside the cells. Some of the released proteins become ligands of various cell surface receptors expressed by local cells and such proteins are denoted damage associated molecular patterns (DAMPs). Binding of some DAMPs to certain cell surface receptors induces signals emanating in the producti
Haemophilus influenzae protein E (PE) is a multifunctional adhesin, involved in direct interactions with lung epithelial cells and host proteins, including plasminogen and the extracellular matrix proteins vitronectin and laminin. We recently crystallized PE and successfully collected X-ray diffraction data to 1.8 Å. Here we solved the structure of a recombinant version of PE and analyzed differen
The Gauss-Lagrange stochastic wave model is known to produce irregular waves with realistic degrees of asymmetry. We present the basic structure of the model and illustrate three of its characteristic properties: front-back asymmetry, particle orbits, and average horseshoe pattern. We also study the effect of a linear filter in a wave energy converting (WEC) system on asymmetry and on average powe
Conjugated polymer/fullerene-based solar cells are, due to their potential flexibility, cost efficiency and low weight, interesting as future alternatives to today’s silicon cells [1]. In these cells, both the dissociation of the polymer exciton into extractable charges, i.e. charges that are free and mobile, and the recombination of the free charges are expected to be crucial in order to obtain h
The variable regions of allergen-specific IgE, the isotype mediating allergic responses, are poorly defined to date. In this study we define the character of human antibody binding sites recognizing Phl p 2, a major allergen from timothy grass pollen. Independently raised specificities developed by phage display technology tended to have common sequence motifs (idiotypes), such as IGHV4-31 germlin
Purpose: The purpose of the paper is to explore how knowledge contributes to value adding activities within real estate organisations. More specifically, the study aims to investigate; (1) how knowledge sharing activities are perceived in real estate organisations, (2) what motivates individuals to share knowledge and what incentives are used to support them, and (3) if employees in these organisa
Neisseria meningitidis (meningococcus) is an important cause of meningitis and sepsis. Currently, there is no effective vaccine against serogroup B meningococcal infection. Host defense against neisseriae requires the complement system (C) as indicated by the fact that individuals deficient in properdin or late C components (C6-9) have an increased susceptibility to recurrent neisserial infections
We investigate how a small polar molecule, urea, can act to protect a phospholipid bilayer system against osmotic stress. Osmotic stress can be caused by a dry environment, by freezing, or by exposure to aqueous systems with high osmotic pressure due to solutes like in saline water. A large number of organisms regularly experience osmotic stress, and it is a common response to produce small polar
