The proposal that enzymatic catalysis is due to conformational fluctuations has been previously promoted by means of indirect considerations. However, recent works have focused on cases where the relevant motions have components toward distinct conformational regions, whose population could be manipulated by mutations. In particular, a recent work has claimed to provide direct experimental evidenc

Recent years have seen tremendous effort in the development of approaches with which to obtain quantum mechanics/molecular mechanics (QM/MM) free energies for reactions in the condensed phase. Nevertheless, there remain significant challenges to address, particularly, the high computational cost involved in performing proper configurational sampling and, in particular, in obtaining ab initio QM/MM

Recent years have witnessed a tremendous explosion in computational power, which in turn has resulted in great progress in the complexity of the biological and chemical problems that can be addressed by means of all-atom simulations. Despite this, however, our computational time is not infinite, and in fact many of the key problems of the field were resolved long before the existence of the curren

Background: Right ventricular (RV) dyssynchrony or post systolic contraction (PSC) causes inefficient pumping and has not been investigated as a prognostic marker in pulmonary arterial hypertension (PAH). The objective was to investigate if RV dyssynchrony and PSC are prognostic markers of transplantation-free survival in PAH and if multiple RV views improve prognostication. Methods: Patients with

Recent years have seen dramatic improvements in computer power, allowing ever more challenging problems to be approached. In light of this, it is imperative to have a quantitative model for examining chemical reactivity, both in the condensed phase and in solution, as well as to accurately quantify physical organic chemistry (particularly as experimental approaches can often be inconclusive). Simi

Recent years have witnessed an explosion in computational power, leading to attempts to model ever more complex systems. Nevertheless, there remain cases for which the use of brute-force computer simulations is clearly not the solution. In such cases, great benefit can be obtained from the use of physically sound simplifications. The introduction of such coarse graining can be traced back to the e

Enzymes play a key role in almost all biological processes, accelerating a variety of metabolic reactions as well as controlling energy transduction, the transcription, and translation of genetic information, and signaling. They possess the remarkable capacity to accelerate reactions by many orders of magnitude compared to their uncatalyzed counterparts, making feasible crucial processes that woul

Phosphate hydrolysis is ubiquitous in biology. However, despite intensive research on this class of reactions, the precise nature of the reaction mechanism remains controversial. Herein, we have examined the hydrolysis of three homologous phosphate diesters. The solvation free energy was simulated by means of either an implicit solvation model (COSMO), hybrid quantum mechanical/molecular mechanica

Phosphate monoester and anhydride hydrolysis is ubiquitous in biology, being involved in, amongst other things, signal transduction, energy production, and the regulation of protein function. Therefore, this reaction has understandably been the focus of intensive research. Nevertheless, the precise mechanism by which phosphate monoester hydrolysis proceeds remains controversial. Traditionally, it

This entry reflects on the meaning and significance of playful work in contemporary organizations. In recent years, playful work has become a prominent managerial technique to combat employee disengagement and low morale in organizations. This trend has its roots in positive psychology, especially Csikszentmihalyi’s concept of flow and Deci and Ryan’s self-determination theory. Developments such a

Intracellular delivery is crucial in biological and medical studies. Although many molecular tools have been created for cell-based gene therapies, it remains challenging to introduce external molecules into cells. As one of the most popular non-viral transfection methods, electroporation induces transient pores in the cell membrane by applying an external electric field. Unsatisfactory transfecti

Quark spin effects in e+e- annihilation to pseudoscalar and vector mesons are implemented for the first time in the pythia Monte Carlo event generator. The spin-dependent fragmentation of the string stretched between the produced quark-antiquark pair with correlated spin states is described by the string+P30 model implemented in the string fragmentation routine of pythia by using the StringSpinner

Att leva med begränsade socioekonomiska förutsättningar har tidigare visat sig ha ett samband med psykisk ohälsa. I Sverige finns områden med låg socioekonomisk status och utbredd kriminalitet, så kallade utsatta områden enligt Polisen. Denna studie syftade till att undersöka hur ungdomar i dessa områden rapporterar sin psykiska hälsa, i jämförelse med ungdomar i områden med goda socioekonomiska fLiving with limited socioeconomic conditions has previously been shown to be associated with mental health issues. In Sweden, areas with low socioeconomic conditions and widespread crime are referred to as disadvantaged areas by the Police. This study aimed to examine how adolescents in disadvantaged areas report their mental health compared to adolescents in areas with advantageous socioeconomic

This study examines the construction and performance of marital rites within the Modern Asatru movement, focusing on the Swedish Community of Forn Sed Sweden from 1996 to 2009. Using the newsletter Mimers Källa as the primary source, the study explores how rituals are shaped using Catherine Bell’s theories of ritual adaptivity and orthodoxy/orthopraxy. Findings reveal that these rituals are highly

“Omgiven av “experter”: Om nya förutsättningar för legitimitetsskapande, kunskapsbildning och demokratin när vem som helst kan utge sig för att vara expert” är ett examensarbete av Tilde Strömberg Rye i medie- och kommunikationsvetenskap vid Institutionen för kommunikation och medier vid Lunds Universitet. Fallstudien undersöker fenomenet självutnämnda experter och hur dessa kan nå expert-status o

I följande uppsats, “Det är en tröja att dö för”, kommer den digitala seriemördarfandomen Serialkillershop att analyseras utifrån denna centrala betraktelse: fansens deltagande i konstruktionen av den medierade seriemördaren. Den kombinerade metoden fallstudie och kvalitativ textanalys används för att nå en djupare förståelse för denna process. Webbsidan Serialkillershop är ett exempel på en typ a

This study investigates whether local government expenditure correlate with the Quality of Life (QoL) of the local population and whether high public expenditure are indicative of high or low QoL. Data, including information on public expenditure and objective QoL indicators, were gathered for Finnish municipalities from several existing databases and cover a period of 2015–2019. A composite indic

Introduction: Persistent pharmaceutical contaminants, such as Platinum cytostatics, commonly used in cancer therapy, have been detected in water bodies at low concentrations. Electrochemical, photochemical and biological treatments for the removal and degradation of these contaminants are expensive and sometimes ineffective. Sorption methods are a viable and more efficient alternative. Objectives:

The central nervous system (CNS) relies on an uninterrupted supply of oxygenated blood, glucose and nutrients for efficient function. Transportation of these fuels is vitally dependent on adequate blood flow through patent brain vessels with the capacity to respond readily to metabolic demands. If the oxygen or glucose content or the flow of blood falls below the level needed to maintain nervous t