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Assessment of Computational Methods for Ligand Binding

Popular Abstract in English Proteins are a big biological molecules that help cells to function. Proteins play important roles in all vital processes of the living cell, transporting molecules, speeding up chemical reactions, supporting structure of other proteins and the cell, helping the cell to move. Various disease-causing agents (e.g. bacteria and viruses) are constant threat to us. It is thMost 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

Toward Water-Resistant, Tunable Perovskite Absorbers Using Peptide Hydrogel Additives

In recent years, hydrogels have been demonstrated as simple and cheap additives to improve the optical properties and material stability of organometal halide perovskites (OHPs), with most research centered on the use of hydrophilic, petrochemical-derived polymers. Here, we investigate the role of a peptide hydrogel in passivating defect sites and improving the stability of methylammonium lead iod

Flavonoids as inhibitors of human carbonyl reductase 1

Human carbonyl reductase 1 (CBR1), that is one of the enzymes responsible for the reduced efficiency of treatments by the antineoplastic agents anthracyclines, was functionally expressed in Saccharomyces cerevisiae. CBR1 was purified and kinetically characterised using daunorubicin as substrate. CBR1-catalysed reduction of daunorubicin followed an apparent Michaelis-Menten kinetics with K-M = 85.2

Pollen productivity estimates and relevant source area of pollen for selected plant taxa in a pasture woodland landscape of the Jura Mountains (Switzerland)

Abstract in UndeterminedRelevant source area of pollen (RSAP) and pollen productivity for 11 key taxa characteristic of the pasture woodland landscape of the Jura Mountains, Switzerland, were estimated using pollen assemblages from moss polsters at 20 sites. To obtain robust pollen productivity estimates (PPEs), we used vegetation survey data at a fine spatial-resolution (1 x 1 m(2)) and randomize

On the Convergence of QM/MM Energies

We have studied the convergence of QM/MM calculations with respect to the size of the QM system. We study a proton transfer between a first-sphere cysteine ligand and a second-sphere histidine group in [Ni,Fe] hydrogenase and use a 446-atom model of the protein, treated purely with QM methods as a reference. We have tested 12 different ways to redistribute charges close to the junctions (to avoid

Borta bra men hemma bäst? - En rättsvetenskaplig studie av intressekonflikten mellan återföreningsprincipen och principen om barnets bästa utifrån ett barnrättsperspektiv.

Utgångspunkten är att all vård ska ges på frivillig väg. Genom Lag (1990:52) med särskilda bestämmelser om vård av unga (LVU) har staten en skyldighet att vårda barn och unga vars hälsa eller utveckling riskerar att skadas på grund av missförhållanden i hemmet, trots att behövligt samtycke inte går att få. LVU är en skyddslagstiftning för barn och unga och andemeningen i lagen är att de insatser sVoluntarism is an important starting point upon which all care should be based upon. Through the law (1990:52) with special regulation regarding the care of young people (LVU), the state must care for children and young people whose health or development is at risk of being harmed due to poor conditions in the child's home, even though the necessary consent cannot be obtained. LVU is a protec

Barnets bästa - en studie av FB 6:2 a och vårdnadsavgöranden vid Malmö tingsrätt

Uppsatsen behandlar begreppet barnets bästa. Begreppet regleras i föräldrabalken 6:2 a och skall vara avgörande vid alla beslut om vårdnad, boende och umgänge. Syftet med uppsatsen är att försöka klargöra innebörden av begreppet barnets bästa genom en noggrann genomgång av lagtext, förarbeten, doktrin samt avgöranden från Malmö tingsrätt. Som en del i detta undersöks om Malmö tingsrätt låter barne

”Är det detta du menar? – Nej, det är det verkligen inte!” En analys av konsumenters missnöje vid möten med chatbots i kundtjänst

Chatbots are increasingly being adapted as substitutes to humans in customer service. As the level of adoption increases, it becomes more important to understand the phenomenon of robots replacing humans – a new chapter in the rising digital world. Earlier research has explored and aroused criticism against the trend of automation and digitalization, urging companies to move towards a more customeAbstract Title: ”Is this what you mean? – No, it really isn't!” – An analysis of consumers' dissatisfaction in encounters with chatbots in customer service Seminar date: January 10th, 2024 Course: FEKH29, Business Administration: Bachelor Degree Project in Marketing Undergraduate Level, 15 ECTS-credits Authors: Emma Axelsson, Annie Bolmgren and Julia Krusell Advisor: Sofia Ulver Keywords:

Umgängessabotage i vårdnadstvister - En studie av rättstillämpningen av barnets bästa i samband med umgängessabotage

Den här uppsatsen handlar om tillämpningen av barnets bästa i vårdnadstvister som föregåtts av umgängessabotage. När vårdnaden om ett barn ska beslutas ska avgörandet göras efter vad som är barnets bästa. Umgängessabotage utgör en omständighet av särskild betydelse i avvägningen mellan olika intressen som alla kan tala för barnets bästa. Därtill är ett barns bästa inte alltid det bästa för ett ann

Collaboration

The main directive of LUBIRC is to foster greater collaboration amongst researchers, with the long-term aim of promoting research towards new biobased products and processes. At LUBIRC you can find the collected knowledge of Lund University’s researchers on biobased products and processes. We work primarily towards the development of completely new products and processes, but also the replacement

https://www.lubirc.lu.se/about-lubirc/collaboration - 2026-05-07

Computational Studies of Metalloenzymes

Enzymes are involved in most reactions in nature. They are important both for the understanding of biological life and for reactions of industrial interest, e.g. in the production of artificial fertilizers, the production of biomass or biofuels. Enzymes with one or several metal ions are called metalloenzymes. In this thesis we study three different metalloenzymes, nitrogenase, lytic polysaccharid

Women with Disabilities, Peace and Security in Liberia: Liberian disabled women’s experiences of peace and security processes through the lens of the United Nations Security Council Resolution 1325

This study has examined Liberian disabled women’s participation in peace and security processes through the lens of the United Nations Security Council Resolution (UNSCR) 1325. The aim was to gain new insights into Liberian disabled women’s experience in peace and security processes, since the overarching research problem is the lack of insight into the disabled women’s experiences as participants

Fast simulated annealing inversion of surface waves on pavement using phase-velocity spectra

The conventional inversion of surface waves depends on modal identification of measured dispersion curves, which can be ambiguous. It is possible to avoid mode-number identification and extraction by inverting the complete phase-velocity spectrum obtained from a multichannel record. We use the fast simulated annealing (FSA) global search algorithm to minimize the difference between the measured ph