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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

Tillämpning av SCORE-metoden på f.d BT Kemis södra område

Per Mårtensson Tillämpning av SCORE-metoden på f.d BT Kemis södra område Syftet med denna uppsats har varit att tillämpa multikriteriaanalysen SCORE för att utreda vilket av tre åtgärdsalternativ som mest gynnar hållbar utveckling vid den kommande saneringen av det södra området på BT Kemi – samt att även utvärdera själva SCORE-metoden. Intresset för hållbar sanering har ökat i takt med att Remediation of contaminated sites may cause adverse negative effects like usage of non-renewable resources, high monetary cost, air emissions and an increased risk of accidents. Therefore, interest in sustainable remediation has increased in recent years. The aim with sustainable remediation is to integrate a holistic perspective on remedial projects and find the alternative that is considered bes

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

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

Protonation and Sulfido versus Oxo Ligation Changes at the Molybdenum Cofactor in Xanthine Dehydrogenase (XDH) Variants Studied by X-ray Absorption Spectroscopy

Enzymes of the xanthine oxidase family are among the best characterized mononuclear molybdenum enzymes. Open questions about their mechanism of transfer of an oxygen atom to the substrate remain. The enzymes share a molybdenum cofactor (Moco) with the metal ion binding a molybdopterin (MPT) molecule via its dithiolene function and terminal sulfur and oxygen groups. For xanthine dehydrogenase (XDH)

Development of a phantom for the verification of stereotactic arrhythmic radioablation treatment deliveries

Aim: Phantoms are used daily in the clinic for radiotherapy. As more realistic phantoms are requested, 3D printing could be used but the design of a realistic phantom is difficult. The purpose of this project was to design and 3D print an anthropomorphic phantom that could be used for verification of complex treatment such as stereotactic arrhythmic radioablation treatments without the use of pati

Comprehensive assessment of meteorological conditions and airflow connectivity during HCCT-2010

Abstract. This study presents a comprehensive assessment of the meteorological conditions and atmospheric flow during the Lagrangian-type "Hill Cap Cloud Thuringia 2010" experiment (HCCT-2010), which was performed in September and October 2010 at Mt. Schmücke in the Thuringian Forest, Germany and which used observations at three measurement sites (upwind, in-cloud, and downwind) to study physical

Mutor och otillåtna förmåner

Anställda och uppdragstagare vid universitetet utsätts ständigt för påverkan av andra och utsätter även andra människor för påverkan av olika slag. Sådana kontakter med omvärlden är nödvändiga. För dig som anställd inom en statlig myndighet är det särskilt viktigt att veta vad som kan vara mutor och otillåtna förmåner. Vad är en förmån?En förmån kan se olika ut men har ett värde för mottagaren, so

https://www.medarbetarwebben.lu.se/stod-och-verktyg/juridik/mutor-och-otillatna-formaner - 2026-05-28

A LEAP Forward in Wildlife Conservation : A Standardized Framework to Determine Mortality Causes in Large GPS-Tagged Birds

Anthropogenic activities threaten many wildlife populations by increasing mortality rates, making it crucial to identify the locations and causes of mortality to inform conservation actions. Technological advancements, such as GPS satellite tracking, enable precise recording of wildlife movements. High-resolution data from such devices can facilitate rapid carcass recovery and provide insights int

Chapter 1

Inledning – sanktionsavgifter, skadestånd och andra sanktioner på det affärsrättsliga området Johan Axhamn, Eva Lindell-Frantz och Birgitta Nyström 1. Utgångspunkter Den här boken har sanktioner på det affärsrättsliga området som över- gripande tema. Det finns ingen legaldefinition av begreppet sanktion och bestämmelser om sanktioner har traditionellt inte beskrivits eller syste- matiserats som et

https://www.aclu.lu.se/sites/aclu.lu.se/files/2024-06/Chapter%201.pdf - 2026-05-28

Assessing ozone exposure for epidemiological studies in Malmo and Umea, Sweden

Ground level ozone [ozone] is considered a harmful air pollutant but there is a knowledge gap regarding its long term health effects. The main aim of this study is to develop local Land Use Regression [LUR] models that can be used to study long term health effects of ozone. The specific aim is to develop spatial LUR models for two Swedish cities, Umea and Malmo, as well as a temporal model for Mal

A gathering with fire : Exploring the audience reception of internet memes about Belfast riots

This study sheds light upon how memes about rioting in present-day Belfast are read by their audiences. As such, it answers to a distinct research gap in the meme studies literature, which has mostly shied away from in-depth engagements with audiences, favouring instead the intertwined concepts ‘imagined audience’ and the ideological ‘directionality’ of memes. Drawing on semi-structured interviews

Instructions and procedures for programme evaluations by external experts at the faculty of social s

Postal address P.O. Box 117, 221 00 Lund, SWEDEN Visiting address Sandgatan 13A, Lund Telephone +46 46 222 00 00 E-mail malin.schatz@sam.lu.se Website www.sam.lu.se/en Facul ty Board Instructions and procedures for programme evaluations by external experts at the Faculty of Social Sciences Introduction Lund University’s Policy for quality assurance and quality enhancement of education at Lund Univ

https://www.sam.lu.se/en/internal/sites/sam.lu.se.en.internal/files/2020-12/instructions_and_procedures_for_programme_evaluations_by_external_experts_at_the_faculty_of_social_sciences.pdf - 2026-05-28

The Return of YHWH : The Tension between Deliverance and Repentance in Isaiah 40-55

Popular Abstract in Swedish Jesaja 40-55 representerar en av Gamla testamentets höjdpunkter. Här ackumuleras bilderna av Gud som Israels konung, herde, fader, moder, skapare och försörjare. Det är en befriande, nyskapande och mäktig Gud som tilltalar ett modlöst, förtvivlat och krossat Israel. Dessa kapitel domineras av budskapet om tröst och räddning till den grad att bibelforskningen sammanfattaThe theology of Isaiah 40-55 has two seemingly contradictory aspects: the tension between the consolatory message of deliverance, and the harsh tone of accusation. In this part of the Book of Isaiah, YHWH's return to his people is demonstrated through the accumulation of declarations about YHWH's ability and his will to deliver the Israelites from the exile. At the same time, the Israelites are ex

Onset of breeding among Swedish Starlings Sturnus vulgaris in relation to spring temperature in 1981-2003

Both spring temperature and date of the first Starling Sturnus vulgaris egg were highly correlated between different study sites and weather stations in the southern half of Sweden. In southern Sweden, but not in northern Sweden, onset of breeding correlated strongly with spring temperature, particularly during the last ten days of April, the period that happens to coincide with the start of breed

Chiral recognition and separation of beta(2)-amino acids using noncovalently molecularly imprinted polymers

Non-covalently molecularly imprinted polymers (MIPs) for beta(2)-amino acids were prepared for the first time. N-(2-chlorobenzyloxycarbonyl)-(R)-beta(2)-homophenylalanine (N-2-ClZ-(R)-beta(2)-HPhe)was imprinted with methacrylic acid (MAA) and/or 4-vinylpyridine (4-VPy) as the functional monomers, with ethylene glycol dimethacrylate ( EDMA) as the cross-linker. The MIPs made with different ratios o

Comparison of DEM Data Capture and Topographic Wetness Indices

Digital elevation models (DEMs) can be captured and analysed by various methods. Elevation capturing with RTK-GPS and airborne laser scanning is presented and evaluated in terms of height accuracy of raw data and interpolated DEMs for study sites in Sweden and Germany. Applications for precision agriculture are based on the connection of land surface and the movement of water in the landscape. Thr

Zakaria mohamad

Microsoft Word - zakaria_mohamad_thesis.doc 1 Lund University Master’s Programme in Environmental Science (LUMES) Ignalina Nuclear Power Plant: Aspects on its operation, closure and decommissioning in relation to environmental and socio-economic conditions in Lithuania Master’s thesis By Mohamad Zakaria Address: Ali Khalil Bld. 1-12, Jal Albahar region, Tyre City, Lebanon Phone: +961-7-343760 E-ma

https://www.lumes.lu.se/sites/lumes.lu.se/files/zakaria_mohamad.pdf - 2026-05-28

V-CARE (Virtual Care After REsuscitation): Protocol for a Randomized Feasibility Study of a Virtual Psychoeducational Intervention After Cardiac Arrest—A STEPCARE Sub-Study

Background: Out-of-hospital cardiac arrest (OHCA) survivors and their relatives may face challenges following hospital discharge, relating to mood, cognition, and returning to normal day-to-day activities. Identified research gaps include a lack of knowledge around what type of intervention is needed to best navigate recovery. In this study, we investigate the feasibility and patient acceptabilityBackground: Out-of-hospital cardiac arrest (OHCA) survivors and their relatives may face challenges following hospital discharge, relating to mood, cognition, and returning to normal day-to-day activities. Identified research gaps include a lack of knowledge around what type of intervention is needed to best navigate recovery. In this study, we investigate the feasibility and patient acceptability

Decision-guidelines-programme-evaluations

Guidelines and procedures for programme evaluations by external experts at the Faculty of Social Sciences Page 1 of 13 Faculty Board DECISION Reg. No. STYR 2024/2571 Date 2024-11-21 Guidelines and procedures for programme evaluations by external experts at the Faculty of Social Sciences This decision applies to evaluations initiated from 2025 onwards. Introduction The guidelines build upon the Qua

https://www.sam.lu.se/en/internal/sites/sam.lu.se.en.internal/files/2025-08/decision-guidelines-programme-evaluations.pdf - 2026-05-28