| 1. |
- Blomberg, Margareta, et al.
(författare)
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Accurate Studies on the Structures and Reactivities of Transition Metal Complexes and Clusters
- 1986
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Ingår i: NATO Science Series C. - 9789027722379 ; 176, s. 1-14
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Konferensbidrag (refereegranskat)abstract
- Three different applications of CASSCF and Ci methods on transition metal systems are described. The first application is concerned with the accuracy of calculated binding energies. For NiH+ ad NiO+ comparison is made to molecular beam experiments. For NiCO+ and NiCO comparisons are made to measurements of appearance potential in fragmentation experiments. In the second application, comparisons are made to matrix isolation experiments for Ni(H2O), Cu(H2O), and Ni(C2H4)n with n=1,2. The final application is concerned with the modeling of chemical reactions of transition metal surfaces. A strategy for choosing a proper effective core potential for the metal atoms is outlined. Preliminary results for O2 dissociation on nickel clusters are presented.
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| 2. |
- Bozzola, Tiago, et al.
(författare)
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Sialic Acid Derivatives Inhibit SiaT Transporters and Delay Bacterial Growth
- 2022
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Ingår i: Acs Chemical Biology. - : American Chemical Society (ACS). - 1554-8929 .- 1554-8937. ; 17:7, s. 1890-1900
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Tidskriftsartikel (refereegranskat)abstract
- Antibiotic resistance is a major worldwide concern, and new drugs with mechanistically novel modes of action are urgently needed. Here, we report the structure-based drug design, synthesis, and evaluation in vitro and in cellular systems of sialic acid derivatives able to inhibit the bacterial sialic acid symporter SiaT. We designed and synthesized 21 sialic acid derivatives and screened their affinity for SiaT by a thermal shift assay and elucidated the inhibitory mechanism through binding thermodynamics, computational methods, and inhibitory kinetic studies. The most potent compounds, which have a 180-fold higher affinity compared to the natural substrate, were tested in bacterial growth assays and indicate bacterial growth delay in methicillin-resistant Staphylococcus aureus. This study represents the first example and a promising lead in developing sialic acid uptake inhibitors as novel antibacterial agents.
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| 3. |
- Panas, Itai, 1959, et al.
(författare)
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COMPARISON OF THE BINDING OF CARBON, NITROGEN, AND OXYGEN-ATOMS TO SINGLE NICKEL ATOMS AND TO NICKEL SURFACES
- 1988
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Ingår i: Journal of Physical Chemistry. - 0022-3654. ; 92:11, s. 3079-3086
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Tidskriftsartikel (refereegranskat)abstract
- Multireference CCI calculations have been performed for the diatomic molecules NiC, NiN, and NiO, and for the cluster systems NiSC, NiSN, and Ni50. Of the diatomic molecules, NiN has by far the smallest dissociation energy, which we argue is primarily due to the small electron affinity of nitrogen. The bonding to nickel 3d, which is pronounced for the diatomic molecules, disappears almost entirely for the cluster systems. In the full geometry optimization of the NiSX systems, includingcluster relaxation, the final geometries are rather similar for the three adsorbates, all being adsorbed below the surface. The energy gain in penetrating the surface is much larger for carbon and nitrogen than it is for oxygen, however. This is in line with the experimentally determined surface geometries, where carbon and nitrogen adsorb close to the surface and reconstruct the surface, whereas oxygen stays further out and does not reconstruct the surface. For oxygen the restoring forces from neighboring atoms in the surface are larger than the driving force to reconstruct the surface. The origin of the difference between the adsorbates is that the 2p, orbital, which points toward the surface, is almost doubly occupied for oxygen, whereas this orbital is only partially occupied for carbon and nitrogen.
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| 4. |
- Andersson, Patrik, 1974, et al.
(författare)
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Framtidsbilder för samhällsbyggnad
- 2006
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Rapport (övrigt vetenskapligt/konstnärligt)abstract
- Framtidsbilder för samhällsbyggnad 2020De kommande 15 åren står institutionen för Bygg- och miljöteknik inför stora förändringar. Därför har institutionen initierat projektet Framtidsbilder 2020 där man engagerat en framtidspanel bestående av elva yngre disputerade forskare. Arbetet inleddes med ett breddgruppsmöte där 110 personer representerande institutionens personal och studenter deltog. Vid mötet identifierades ett antal trender och osäkra utvecklingar som påverkar framtiden inom samhällsbyggnadsområdet. Deltagarna bidrog också med idéer till en önskvärd utveckling, vilket har sammanställts och utgör grunden till en gemensam önskvärd framtid/vision för institutionen. Materialet från breddgruppsmötet har bearbetats av Framtidspanelen och resulterat i fyra scenarier som beskriver hur samhällsbyggnadsområdet kan se ut år 2020. Syftet med framtidsbilderna är att de ska vara vägledande för institutionens beslut och förhållningssätt under de kommande åren.Fyra scenarierTurning TorsoSamhället präglas av en ekonomi som är på uppgång, och av ett nytänkande och öppet samhälle. Materiell status och individualism är viktigt. Detta leder till en hög arbetsbelastning samt krav på exklusiva varor av hög kvali-tet. Det finns en stor medvetenhet om miljöpåverkan och klimatförändringar och lösningarna för att klara energiförsörjningen är innovativa.Eco-metropolenDet sveper en grön våg genom dagens samhälle. Under de senaste 15 åren har vi insett att jorden skall vara en bebolig plats även åt dem som kommer efter oss. Vi söker ständigt efter nya, mer förfinade metoder att tillvarata de resurser vi har. Samhället och individen är i balans. Ekonomin är god och vi är miljömedvetna, trygga och integrerade. Nytänkande premieras och icke- materialistiska värderingar står högt i kurs. Vi tänker individuellt, men agerar mer än gärna för kollektivets bästa. Utbildning är gratis TrädgårdsstadenEtt samhälle där vi lärt oss hantera stress, men känner oss otrygga och helst umgås i slutna sociala sammanhang. Vi bor enkelt inne i stan, eller gärna på landsbygden nära storstäderna. Minskade behov av högutbildade i samhället gör att vi har svårt att rekrytera studenter till teknikutbildningar. Det traditionella tankesättet leder till kulturkrockar med företag och personer från andra länder.Gated communitiesFörsämrad ekonomi och ökad egoism har lett fram till ett stressat, otryggt och segregerat samhälle. Accelererande klimatförändringar och ökad miljö-påverkan skrämmer oss, men trots det åtgärdar vi inte problemen, utan koncentrerar oss på konsekvenserna. Arbetslöshet i samhällsbyggnadssek-torn leder till sänkt status för samhällsbyggaren. Vi har därför svårt att rekrytera studenter, och även forskningen har låg status.
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| 5. |
- Beijer, Karin, et al.
(författare)
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Översättning av experimentella data till reella förhållanden.
- 1982
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Rapport (övrigt vetenskapligt/konstnärligt)abstract
- I rapporten görs en litteraturgenomgång där resultat av olika effekt och upptagsförsök på kadmium jämförs. Spridningen i publicerade försöksresultat är mycket stor. Försöksbetingelserna är ofta bristfälligt angivna, vilket försvårar tydningen av resultaten. Såväl upptag som effekt är mycket kraftigt beroende av yttre faktorer (pH, hårdhet, etc). Ca 2+ förefaller vara den viktigaste yttre faktorn.
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| 6. |
- Bengtsson, Roland, et al.
(författare)
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Stabilitet i ekosystem.
- 1980
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Rapport (övrigt vetenskapligt/konstnärligt)abstract
- Vid föreliggande genomgång av litteraturen inom området stabilitet-diversitet i ekosystem har några utvecklingstendenser inom forskningsområdet framträtt.
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| 7. |
- Bergström, Ulf, et al.
(författare)
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Polyphase (1.6–1.5 and 1.1–1.0 Ga) deformation and metamorphism of Proterozoic (1.7–1.1 Ga) continental crust, Idefjorden terrane, Sveconorwegian orogen
- 2020
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Ingår i: Sweden. - : Geological Society of London. ; , s. 397-434
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Bokkapitel (övrigt vetenskapligt/konstnärligt)abstract
- Crust generated during an accretionary orogeny at 1.66–1.52 Ga (Gothian), and later during crustal extension at c. 1.51–1.49, c. 1.46, c. 1.34–1.30 Ga and after c. 1.33 Ga, dominate the Idefjorden terrane. Metamorphism under greenschist to, locally, high-pressure granulite facies, emplacement of syn-orogenic pegmatite and granite, and polyphase deformation followed at 1.05–1.02 Ga (Agder tectonothermal phase, Sveconorwegian orogeny). Sinistral transpressive deformation, including foreland-directed thrusting, preceded top-to-the-west movement and large-scale open folding along north–south axial trends during the younger orogeny. Crustal extension with emplacement of dolerite and lamprophyre dykes, norite–anorthosite, and a batholithic granite took place at c. 0.95–0.92 Ga (Dalane phase, Sveconorwegian orogeny). Ductile shear zones divide the Idefjorden terrane into segments distinguished by the character of the Gothian crustal component. Orthogneisses with c. 1.66 and c. 1.63–1.59 Ga protoliths occur in the Median segment; c. 1.59–1.52 Ga gneissic intrusive rocks and 1.6 Ga paragneisses with relicts of Gothian deformation and migmatization at c. 1.59 Ga and at c. 1.56–1.55 Ga occur in the Western segment. Mineral resources include stratabound Cu–Fe sulphides hosted by sandstone deposited after c. 1.33 Ga, and polymetallic quartz vein mineralization locally containing Au.
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| 8. |
- Biémont, E, et al.
(författare)
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Radiative lifetime and oscillator strength determinations in Sm III
- 2003
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Ingår i: Astronomy & Astrophysics. - : EDP Sciences. - 0004-6361 .- 1432-0746. ; 399:1, s. 343-349
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Tidskriftsartikel (refereegranskat)abstract
- Radiative lifetimes of 6 levels belonging to the4f5(6Hdeg,6Fdeg)5d configuration of Sm III have beenmeasured for the first time using a time-resolved laser-inducedfluorescence technique. Experimental data have been compared withsemi-empirical calculations. The agreement is excellent for 4 levelswith 6Fdeg as a parent term. Larger discrepancies(53 and 37) are observed for 2 levels with 6Hdegand 6Fdeg, respectively, as a parent term and areexplainable by strong mixing and cancellation effects occurring in theline strength calculations which are responsible of instabilitiesoccurring in the lifetimes considered as a function of J value withinthe term. Branching ratios for the lines depopulating the levels ofinterest have been measured by Fourier transform spectroscopy. A firstset of oscillator strengths has been deduced for this ion.
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| 9. |
- Brolin, M, et al.
(författare)
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Simultaneous transcription of duplicated var2csa gene copies in individual Plasmodium falciparum parasites
- 2009
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Ingår i: Genome Biology. - : Springer Science and Business Media LLC. - 1465-6906 .- 1474-760X. ; 10:10, s. R117-
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Tidskriftsartikel (refereegranskat)abstract
- Background: Single nucleotide polymorphisms are common in duplicated genes, causing functional preservation, alteration or silencing. The Plasmodium falciparum genes var2csa and Pf332 are duplicated in the haploid genome of the HB3 parasite line. Whereas the molecular function of Pf332 remains to be elucidated, VAR2CSA is known to be the main adhesin in placental parasite sequestration. Sequence variations introduced upon duplication of these genes provide discriminative possibilities to analyze allele-specific transcription with a bearing towards understanding gene dosage impact on parasite biology. Results: We demonstrate an approach combining real-time PCR allelic discrimination and discriminative RNA-FISH to distinguish between highly similar gene copies in P. falciparum parasites. The duplicated var2csa variants are simultaneously transcribed, both on a population level and intriguingly also in individual cells, with nuclear co-localization of the active genes and corresponding transcripts. This indicates transcriptional functionality of duplicated genes, challenges the dogma of mutually exclusive var gene transcription and suggests mechanisms behind antigenic variation, at least in respect to the duplicated and highly similar var2csa genes. Conclusions: Allelic discrimination assays have traditionally been applied to study zygosity in diploid genomes. The assays presented here are instead successfully applied to the identification and evaluation of transcriptional activity of duplicated genes in the haploid genome of the P. falciparum parasite. Allelic discrimination and gene or transcript localization by FISH not only provide insights into transcriptional regulation of genes such as the virulence associated var genes, but also suggest that this sensitive and precise approach could be used for further investigation of genome dynamics and gene regulation.
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| 10. |
- Danilo, Cecile, et al.
(författare)
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Effects of the first hydration sphere and the bulk solvent on the spectra of the f(2) isoelectronic actinide compounds : U4+, NpO2+, and PuO22
- 2010
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Ingår i: Physical Chemistry, Chemical Physics - PCCP. - : Royal Society of Chemistry (RSC). - 1463-9076 .- 1463-9084. ; 12:5, s. 1116-1130
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Tidskriftsartikel (refereegranskat)abstract
- The electronic spectra of the 5f(2) isoelectronic actinide compounds U4+, NpO2+, and PuO22+ have been investigated theoretically both in gas phase and in solution. In the latter case the solvent was modelled by a saturated first hydration sphere, five water molecules for NpO2+, and PuO22+ and eight for U4+, and a continuum model describing the remaining solvent. The transition energies and oscillator strengths were obtained at the spin-orbit level using the relativistic wave function based multi-configuration methods CASPT2 (complete active space with second-order perturbation theory) and MRCI + DC (Davidson corrected multi-reference configuration interaction), followed by a spin-orbit CI based on a dressed effective spin-orbit Hamiltonian. This study is an attempt to contribute to an enhanced understanding of the electronic structure of tetravalent actinide ions and actinyl(V) and (VI) ions. The spin-orbit MRCI and spin-orbit CASPT2 transitions energies have been compared for the bare ions, leading us to the conclusion that the spin-orbit CASPT2 approach is reasonably accurate and can be used with confidence for the calculation of the hydrated species. The first hydration sphere and the bulk solvent lift degeneracies, but the effect on the transition energies is fairly small for the two actinyl ions, while it is larger, up to several thousands of wave numbers for U4+. The calculations allowed us to make assignments of the experimentally observed absorption spectra for all species. The computed transition energies and intensities compared favourably with experiment.
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