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We discuss problems related to in silico studies of enzymes and show that accurate and converged free energy changes for complex chemical reactions can be computed if a method based on a thermodynamic cycle is employed. The method combines the sampling speed of molecular mechanics with the accuracy of a high-level quantum mechanics method. We use the method to compute the free energy barrier for a

In order to move away from fossil fuels many governments and industries are focusing their new investments in electricity and alternative fuels such as green hydrogen from electrolyzers using renewable electricity. High investment costs and electricity costs are a hindrance for the future development of a hydrogen economy which can utilize an increasing intermittent power generation. The aim of th

Accurate detection of SARS-CoV-2 neutralizing antibody (nAb) is critical for assessing the immunity levels after virus infection or vaccination. As fast, cost-effective alternatives to viral infection-based assays, competitive binding (CB) assays were developed to quantitate nAb by monitoring the ability of sera to inhibit the binding of viral spike (S) protein to the angiotensin converting enzyme

A trend, which can be noted in the field of cash handling, is the increase of ATMs that are able to recirculate banknotes. Cash recycling means that notes deposited by one customer are then available for withdrawal by another from the same machine. Cash recycling has both economic advantages and reduces environment impact, as transport to machines for filling and emptying them can be decreased. Wh

Lägg till titel FÖRSÄTTSSIDA STYRDOKUMENT Kvalitetspolicy för Lunds universitet Typ av styrdokument: Policy Definition av typen av styrdokument: En policy uttrycker ledningens övergripande viljeriktning eller värden som ska beaktas inom det område policyn omfattar och sätter ramarna för ett visst handlande och utgör en stark rekommendation om ett visst handlingssätt. Beslutsfattare: Universitetsst

https://www.medarbetarwebben.lu.se/sites/medarbetarwebben.lu.se/files/2024-11/Kvalitetspolicy%20fo%CC%88r%20Lunds%20universitet.pdf - 2026-07-23

Purpose: To investigate how consumers understand free services on the Internet. Theories: The research is primarily based upon theories of gift giving. Methodology and analysis: The Internet is not a tangible marketplace and in order to understand the value of the free services online, we used consumers' behavioral accounts to explain how they perceive the free services that are common online.

The NEO model, developed by Lindström (2019) for paperboard, is a non-linear material model that utilizes empirically based constitutive relations with switches to mimic elastic-plastic responses. Due to the explicit definition of the constitutive relations, the NEO model does not require a constitutive equilibrium loop. This, in addition to modeling flexibility from the switches, poses the NEO mo

Binding energy shifts between atomic and solid states have been observed with improved accuracy for All 4f and Ag 3d core levels applying a simultaneous measurement method. Also the 3d photoelectron spectrum and binding energies of free Ag atoms have been observed for the first time. New values determined as free atom to bulk solid shifts deviate considerably from previous estimate for Au but agre

We have developed a method to estimate free energies of reactions in proteins, called QM/MM-PBSA. It estimates the internal energy of the reactive site by quantum mechanical (QM) calculations, whereas bonded, electrostatic, and van der Waals interactions with the surrounding protein are calculated at the molecular mechanics (MM) level. The electrostatic part of the solvation energy of the reactant

With the densification of nodes in cellular networks, free space optic (FSO) connections are becoming an appealing low cost and high rate alternative to copper and fiber backhaul solutions for wireless communication systems. To ensure a reliable cellular backhaul, provisions for redundant disjoint paths between the nodes must be made in the design phase. This paper aims at finding a cost-effective

Electron mean free path (MFP) was determined by the angular resolved photoemission in 10-40 eV energy range for GaAs(100)-c(4 x 4) by the overlayer method. The investigation was based on the attenuation of the normal photoemission intensity of the Al 2p line from the molecular-beam-epitaxy grown GaAlAs layer buried four monolayers of GaAs below the surface. The energy dependence of the MFP shows a