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From 2D to 3D : Computational Methods for Analyzing Porous Electrode Structures in Fuel Cells

A fuel cell is an electrochemical device that transforms chemical energy into electrical energy and heat. It occurs through a controlled chemical reaction. Among its essential components are the porous electrodes, which play a pivotal role in the operation of the fuel cells. These electrodes are crucial because they facilitate the efficient flow of reactants to the reaction sites, thereby driving

Skuldtyngd – Unga vuxna och skuldens dimensioner : Policy Brief #4, jan 2025. Tema: Överskuldsättning som socialt problem

Skuldtyngd är ett forskningsprojekt som startade 2021 och pågår till och med 2025, i samarbete mellan Lunds universitet och Göteborgs universitet. Projektet är finansierat av Forte och studerar skuldsättningsproblem bland unga vuxna i åldern 18 till 25 år. Centralt för projektet är att förstå skuldsättningen ur unga vuxnas eget perspektiv, liksom att studera skuldsättning som ett socialt och relat

Immigrant Background and Rape Conviction : A 21-Year Follow-Up Study in Sweden

While extensive research exists on the severe consequences among rape victims, little is known about specific predictors in relation to rape convictions among immigrants to Europe. This study from Sweden (having one of Europe's highest per capita rates of rape) investigates individuals convicted of rape, aggravated rape, attempted rape, or attempted aggravated rape, collectively termed as rape+, a

Theoretical rigor of customer experience scales : a systematic review and a roadmap for researchers

Purpose: Prior research has proposed a number of scales measuring the customer experience (CX), which tend to conceptualize and operationalize CX differently, raising potential confusion among researchers (e.g. regarding which scale to use). Addressing this issue, this article conducts a systematic review to inventorize key CX scales and assess their theoretical rigor, with a focus on the identifi

An ultra-short-period super-Earth with an extremely high density and an outer companion

We present the discovery and characterization of a new multi-planetary system around the Sun-like star K2-360 (EPIC 201595106). K2-360 was first identified in K2 photometry as the host of an ultra-short-period (USP) planet candidate with a period of 0.88 d. We obtained follow-up transit photometry, confirming the star as the host of the signal. High precision radial velocity measurements from HARP

Genome-wide methylation profiling differentiates benign from aggressive and metastatic pituitary neuroendocrine tumors

Aggressive pituitary neuroendocrine tumors (PitNETs)/adenomas are characterized by progressive growth despite surgery and all standard medical therapies and radiotherapy. A subset will metastasize to the brain and/or distant locations and are termed metastatic PitNETs (pituitary carcinomas). Studies of potential prognostic markers have been limited due to the rarity of these tumors. A few recurren

Similar Active Sites and Mechanisms Do Not Lead to Cross-Promiscuity in Organophosphate Hydrolysis : Implications for Biotherapeutic Engineering

Organophosphate hydrolases are proficient catalysts of the breakdown of neurotoxic organophosphates and have great potential as both biotherapeutics for treating acute organophosphate toxicity and as bioremediation agents. However, proficient organophosphatases such as serum paraoxonase 1 (PON1) and the organophosphate-hydrolyzing lactonase SsoPox are unable to hydrolyze bulkyorganophosphates with

Extending the Nonbonded Cationic Dummy Model to Account for Ion-Induced Dipole Interactions

Modeling metalloproteins often requires classical molecular dynamics (MD) simulations in order to capture their relevant motions, which in turn necessitates reliable descriptions of the metal centers involved. One of the most successful approaches to date is provided by the "cationic dummy model", where the positive charge of the metal ion is transferred toward dummy particles that are bonded to t

Micelle Maker : An Online Tool for Generating Equilibrated Micelles as Direct Input for Molecular Dynamics Simulations

Micelles play an important role in both experimental and computational studies of the effect of lipid interactions on biological systems. The spherical geometry and the dynamical behavior of micelles makes generating micelle structures for use in molecular simulations challenging. An easy tool for generating simulation-ready micelle models, covering a broad range of lipids, is highly desirable. He

Simulating the reactions of substituted pyridinio-N-phosphonates with pyridine as a model for biological phosphoryl transfer

Phosphoryl transfer reactions can proceed through several plausible mechanisms, and the potential for both solvent and substrate-assisted pathways (involving proton transfer to the phosphoryl oxygens) complicates both experimental and computational interpretations. To avoid this problem, we have used electronic structure calculations to probe the mechanisms of the reactions of pyridinio-N-phosphon

DNA Polymerase λ Active Site Favors a Mutagenic Mispair between the Enol Form of Deoxyguanosine Triphosphate Substrate and the Keto Form of Thymidine Template : A Free Energy Perturbation Study

Human DNA polymerase λ is an intermediate fidelity member of the X family, which plays a role in DNA repair. Recent X-ray diffraction structures of a ternary complex of a loop-deletion mutant of polymerase λ, a deoxyguanosine triphosphate analogue, and a gapped DNA show that guanine and thymine form a mutagenic mispair with an unexpected Watson-Crick-like geometry rather than a wobble geometry. He

De novo active sites for resurrected Precambrian enzymes

Protein engineering studies often suggest the emergence of completely new enzyme functionalities to be highly improbable. However, enzymes likely catalysed many different reactions already in the last universal common ancestor. Mechanisms for the emergence of completely new active sites must therefore either plausibly exist or at least have existed at the primordial protein stage. Here, we use res