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In this article, the convergence of quantum mechanical (QM) free-energy simulations based on molecular dynamics simulations at the molecular mechanics (MM) level has been investigated. We have estimated relative free energies for the binding of nine cyclic carboxylate ligands to the octa-acid deep-cavity host, including the host, the ligand, and all water molecules within 4.5 Å of the ligand in th

In order to prevent payload module from overheating or to be burnt up by large aerodynamic heating, a Thermal Protection System (TPS) with high performance is necessary to maintain normal work during flights. Actively cooled thermal protection systems become more and more popular with their advantages in flexible design, high cooling capability and reutilization. In the present research, an active

Two new diastereomeric lignan amides (4 and 5) serving as dimeric caffeic acid-l-DOPA hybrids were synthesized. The synthesis involved the FeCl3-mediated phenol oxidative coupling of methyl caffeate to afford trans-diester 1a as a mixture of enantiomers, protection of the catechol units, regioselective saponification, coupling with a suitably protected l-DOPA derivative, separation of the two dias

Molecular dynamic simulation of nanosized single-crystal copper beams loaded in tension at different strain rates until necking has been performed for two different crystallographic orientations, the [100]- and the [110]-orientations. The molecular dynamics freeware code LAMMPS was employed for the simulations. It was found that, at low enough strain rates, single necking was obtained for both cryMolecular dynamic simulation of nanosized single-crystal copper beams loaded in tension at different strain rates until necking has been performed for two different crystallographic orientations, the [100]- and the [110]-orientations. The molecular dynamics freeware code LAMMPS was employed for the simulations. It was found that, at low enough strain rates, single necking was obtained for both cry

The fish feed production industry requires reliable methods measuring the physical quality of feed before it is being released to the customer. The Holmen pellet tester (NHP 100) could be adapted for this purpose, but the special characteristics of fish feed require particular care during testing. The aim of the study was to determine the standardized conditions for using the Holmen tester as a to

In multipath routing, maximization of the cardinality K of the disjoint-path set for a given source and destination assuming an upper bound on the differential delay D is one of the key factors enabling its practical applications. In the paper we study such an optimization problem for multipath routing involving maximization of K under the D constraint as the primary objective, and then minimizati

The tensile response under displacement controlled loading of nanosized single crystal Cu beams, solid or holding square shaped through-the thickness voids, have been investigated through 3D molecular dynamics simulations using free-ware LAMMPS [1]. For the same beam size and void height, the void width along the beam length axis was varied. Two different crystallographic orientations were conside

Optimization of channel utilization in wireless networks is typically based on transmission parallelization under signal-to-interference and noise constraint assuming minimum frame-length scheduling. In application scenarios like sensor networks this approach may not be suitable since it does not explicitly consider end-to-end packet delay nor energy consumption. In the paper we propose a mixed-in

Den här avhandlingen undersöker Stockholms boulevardpress under det sena 1800-talet. Studiens huvudsakliga empiriska material utgörs av de fyra boulevardveckotidningarna Figaro, Vikingen, Budkaflen och Hvad Nytt. Boulevardpressens största intresse var den lokala societeten och de teatrar och restauranger den frekventerade. Syftet med avhandlingen är att undersöka tidningstypen med särskild hänsyn

A number of marine and freshwater harmful algal bloom (HAB) species have colonized new areas and expanded their habitat range in recent years. Nevertheless it is notoriously difficult to establish when colonization first occurred, what the dispersal routes are, and to separate recent invasion from increases in existent but small populations. The freshwater raphidophyte Gonyostomum semen is a nuisa

Metabolic reprogramming is a hallmark of clear cell renal cell carcinoma (ccRCC) progression. Here, we used genome-scale metabolic modeling to elucidate metabolic reprogramming in 481 ccRCC samples and discovered strongly coordinated regulation of glycosaminoglycan (GAG) biosynthesis at the transcript and protein levels. Extracellular GAGs are implicated in metastasis, so we speculated that such r

Tropical lowland rainforests are increasingly threatened by the expansion of agriculture and the extraction of natural resources. In Jambi Province, Indonesia, the interdisciplinary EFForTS project focuses on the ecological and socio-economic dimensions of rainforest conversion to jungle rubber agroforests and monoculture plantations of rubber and oil palm. Our data confirm that rainforest transfo

Newly developed Advanced Driver Assistance Systems (ADAS) and Automated Driving offer support to the driver in his/her driving task. Besides driver comfort, these systems are expected to give significant safety improvements. However, the expected positive safety effects only will be achieved if the driver uses the system in the way it was intended to be used, he/she follows its recommendations and