Hvem bør ha ansvar for kjemilab?

Mange ulike studieprogram har et innføringsemne i kjemi, ofte i første studieåret. Et slikt kjemiemne inkluderer vanligvis laboratorieundervisning, som er ressurskrevende å gjennomføre for et stort antall (flere hundre) studenter. Det er vanlig at instituttet som har ansvar for emnet også har ansvar for laboratorieundervisningen. Dermed får studentene på ulike studieprogram samme labøvelser av samme undervisere i samme laboratoriet med samme avsluttende rapportering. Etter innføringsemnet får studentene derimot laboratorieundervisning i andre emner, ofte i regi av faglærere fra eget studieprogram, på et mer spesialisert laboratorium og med rapportering i henhold til den aktuelle fagtradisjonen. I dette bidraget stiller vi oss spørsmålet hvem som bør ha ansvar for laboratorieundervisning i ett innføringsemne i kjemi: et kjemisk institutt som har ansvar for kjemiundervisning ellers, eller fagmiljøet som følger studentene opp etter innføringsemnet? Vi redegjør for utfordringer knyttet til den tradisjonelle måten hvor flere studieprogram følger samme laboratoriekurs, og presenterer en alternativ modell som vi har implementert og evaluert. Vi har evaluert tiltaket med fokus på studentenes opplevde relevans av laboratoriekurset, administrative aspekter og ikke minst ressursbruken. Våre erfaringer, som dokumentert her, vil kunne gi studieprogrammene et grunnlag for å balansere effektiv ressursbruk på den ene siden og relevans av laboratorieundervisning og (fag)tilhørighet på den andre siden. Slik kan fagpersoner på studieprogramnivå ta stilling til hvem de mener bør ha ansvar for kjemilab

Spillbasert læring: motivasjon for å ta i bruk ny teknologi

Vitenskapelig foredrag på MNT-konferansen 16.03. - 17.03.23, Stavanger: https://www.uis.no/nb/det-teknisk-naturvitenskapelige-fakultet/mnt-konferansen-2023.Spillbasert læring bruker prinsipper fra spill for å engasjere og motivere studenter i sin læring. I kombinasjon med innsikter om effektive læringsstrategier kan spillbaserte læringsressurser sikre både motivasjon til å lære og en effektiv læringsprosess. En forutsetning for å lykkes med introduksjon av ny teknologi generelt og spillbaserte læringsressurser spesifikt er at teknologien aksepteres av studentene og at teknologien er vel egnet til hva den brukes for. CranialGame er en nyutviklet digital spillbasert læringsressurs som tester om studentene mestrer navn, utspring og funksjoner til de tolv hjernenervene hos mennesker. I dette bidraget undersøker vi studentenes motivasjon til å ta i bruk CranialGame spesifikt og spillbaserte læringsressurser mer generelt. Et kull medisinstudenter har blitt introdusert til læringsressursen både individuelt og gruppevis i en modul om nevroanatomi. Studentene har deretter blitt oppfordret til å bruke CranialGame i sin læring. Gjennom en spørreundersøkelse har vi undersøkt bruken av CranialGame spesifikt og holdninger om spillbasert læring generelt. Vi bruker en kombinasjon av de to modellene Technology Acceptance Model og Task-Technology Fit for å måle studentenes opplevelse av velegnethet, brukervennlighet og nytte av spillbaserte læringsressurser. Selv om de aller fleste studentene fikk lyst til å bruke CranialGame etter dets introduksjon og var motivert til å bruke spillbaserte læringsressurser generelt, rapporterte bare omtrent en tredjedel at de faktisk har brukt denne læringsressursen. Vi diskuterer her hvorfor ikke flere studenter har tatt i bruk CranialGame, og mer generelt hvordan vi kan lykkes med å motivere studenter til å ta i bruk ny teknologi eller nye læringsressurser. Innsikt i studentenes motivasjon i møte med ny teknologi er viktig for planlegging og utvikling av nye ressurser

Open-ended response theory with polarizable embedding:Multiphoton absorption in biomolecular systems

We present the theory and implementation of an open-ended framework for electric response properties at the level of Hartree–Fock and Kohn–Sham density functional theory that includes effects from the molecular environment modeled by the polarizable embedding (PE) model. With this new state-of-the-art multiscale functionality, electric response properties to any order can be calculated for molecules embedded in polarizable atomistic molecular environments ranging from solvents to complex heterogeneous macromolecules such as proteins. In addition, environmental effects on multiphoton absorption (MPA) properties can be studied by evaluating single residues of the response functions. The PE approach includes mutual polarization effects between the quantum and classical parts of the system through induced dipoles that are determined self-consistently with respect to the electronic density. The applicability of our approach is demonstrated by calculating MPA strengths up to four-photon absorption for the green fluorescent protein. We show how the size of the quantum region, as well as the treatment of the border between the quantum and classical regions, is crucial in order to obtain reliable MPA predictions

Averaged Solvent Embedding Potential Parameters for Multiscale Modeling of Molecular Properties

Published version available in J. Chem. Theory Comput., 2016, 12 (4), pp 1684–1695. We derive and validate averaged solvent parameters for embedding potentials to be used in polarizable embedding quantum mechanics/molecular mechanics (QM/MM) molecular property calculations of solutes in organic solvents. The parameters are solvent-specific atom-centered partial charges and isotropic polarizabilities averaged over a large number of geometries of solvent molecules. The use of averaged parameters reduces the computational cost to obtain the embedding potential, which can otherwise be a rate-limiting step in calculations involving large environments. The parameters are evaluated by analyzing the quality of the resulting molecular electrostatic potentials with respect to full QM potentials. We show that a combination of geometry-specific parameters for solvent molecules close to the QM region and averaged parameters for solvent molecules further away allows for efficient polarizable embedding multiscale modeling without compromising the accuracy. The results are promising for the de- velopment of general embedding parameters for biomolecules, where the reduction in computational cost can be considerable

Molecular quantum mechanical gradients within the polarizable embedding approach—Application to the internal vibrational Stark shift of acetophenone

We present an implementation of analytical quantum mechanical molecular gradients within the polarizable embedding (PE) model to allow for efficient geometry optimizations and vibrational analysis of molecules embedded in large, geometrically frozen environments. We consider a variational ansatz for the quantum region, covering (multiconfigurational) self-consistent-field and Kohn–Sham density functional theory. As the first application of the implementation, we consider the internal vibrational Stark effect of the C==O group of acetophenone in different solvents and derive its vibrational linear Stark tuning rate using harmonic frequencies calculated from analytical gradients and computed local electric fields. Comparisons to PE calculations employing an enlarged quantum region as well as to a non-polarizable embedding scheme show that the inclusion of mutual polarization between acetophenone and water is essential in order to capture the structural modifications and the associated frequency shifts observed in water. For more apolar solvents, a proper description of dispersion and exchange–repulsion becomes increasingly important, and the quality of the optimized structures relies to a larger extent on the quality of the Lennard-Jones parameters

Harmonic Infrared and Raman Spectra in Molecular Environments Using the Polarizable Embedding Model

We present a fully analytic approach to calculate infrared (IR) and Raman spectra of molecules embedded in complex molecular environments modeled using the fragment-based polarizable embedding (PE) model. We provide the theory for the calculation of analytic second-order geometric derivatives of molecular energies and first-order geometric derivatives of electric dipole moments and dipole–dipole polarizabilities within the PE model. The derivatives are implemented using a general open-ended response theory framework, thus allowing for an extension to higher-order derivatives. The embedding-potential parameters used to describe the environment in the PE model are derived through first-principles calculations, thus allowing a wide variety of systems to be modeled, including solvents, proteins, and other large and complex molecular environments. Here, we present proof-of-principle calculations of IR and Raman spectra of acetone in different solvents. This work is an important step toward calculating accurate vibrational spectra of molecules embedded in realistic environments

CRITICS-II: a multicentre randomised phase II trial of neo-adjuvant chemotherapy followed by surgery versus neo-adjuvant chemotherapy and subsequent chemoradiotherapy followed by surgery versus neo-adjuvant chemoradiotherapy followed by surgery in resectable gastric cancer

Background: Although radical surgery remains the cornerstone of cure in resectable gastric cancer, survival remains poor. Current evidence-based (neo)adjuvant strategies have shown to improve outcome, including perioperative chemotherapy, postoperative chemoradiotherapy and postoperative chemotherapy. However, these regimens suffer from poor patient compliance, particularly in the postoperative phase of treatment. The CRITICS-II trial aims to optimize preoperative treatment by comparing three treatment regimens: (1) chemotherapy, (2) chemotherapy followed by chemoradiotherapy and (3) chemoradiotherapy. Methods: In this multicentre phase II non-comparative study, patients with clinical stage IB-IIIC (TNM 8th edition) resectable gastric adenocarcinoma are randomised between: (1) 4 cycles of docetaxel+oxaliplatin+capecitabine (DOC), (2) 2 cycles of DOC followed by chemoradiotherapy (45Gy in combination with weekly paclitaxel and carboplatin) or (3) chemoradiotherapy. Primary endpoint is event-free survival, 1 year after randomisation (events are local and/or regional recurrence or progression, distant recurrence, or death from any cause). Secondary endpoints include: toxicity, surgical outcomes, percentage radical (R0) resections, pathological tumour response, disease recurrence, overall survival, and health related quality of life. Exploratory endpoints include translational studies on predictive and prognostic biomarkers. Discussion: The aim of this study is to select the most promising among three preoperative treatment arms in patients with resectable gastric adenocarcinoma. This treatment regimen will subsequently be compared with the standard therapy in a phase III trial

Calculating molecular properties in realistic environments

This thesis focuses on how absorption properties of molecules are influenced by their environment and how this can be calculated accurately. Calculations have been performed with a polarizable embedding (PE) multiscale model. The environment is described classically by charges and electric multipoles for the permanent electrostatics and polarizabilities for polarization interactions. Density-functional theory (DFT) and approximate singles and doubles coupled-cluster theory (CC2) are used to describe the electronic structure of the molecules. The results indicate that the effects of environmental polarization on electronic and vibrational properties are significant and that the employed PE model is accurate in cases where electrostatic interactions dominate. A large part of the environment needs to be described explicitly for converged molecular properties, especially since polarization interactions range over a long distance. However, accurate embedding parameters for the electrostatic and polarization interactions are important mainly for the closest environment of a chromophore. This enables a reduction of the computational cost of obtaining embedding potentials without sacrificing accuracy. For localized properties, PE is to be preferred over a cluster approach because the latter is severely limited by the possible size of the molecular system. For calculation of two-photon absorption (TPA), DFT and CC2 give qualitatively but not quantitatively similar results. Finally, it is shown that the comparison between calculated TPA cross sections and other experimental or theoretical work is challenging. The presented works contribute to the realistic description of a molecular environment with the accurate prediction of molecular properties in chemical environments as ultimate goal

Gruppelærerdagen – kvalitet fra første undervisningstime

En stor del av gruppeundervisningen i realfagene ved norske universiteter blir utført av stipendiater eller studenter fra tidligere kull. Fokus på opplæring av denne gruppen undervisere kan bidra til en positiv effekt på undervisningskvalitet og studentenes læring. Det varierer imidlertid fra institusjon til institusjon om det finnes en slik type opplæring og omfang og kvalitet på denne opplæringen kan avhenge av fakultet, institutt, emne og emnelederen. Vi har etablert et enkelt opplæringstilbud for ferske og mer erfarne gruppelærere på vårt fakultet for å bidra til bedre læring gjennom kvalitet fra første undervisningstime. Vi drøfter ulike temaer vi har møtt i organiseringen, spesielt relevans for ulike fag, ulikt erfaringsnivå og ulike undervisningsoppgaver, språk og omfang på opplegget, samt rollen dagen har i pedagogisk opplæring og videreutvikling hos gruppelærerne. Vi belyser temaene ut fra internasjonal litteratur på feltet, evalueringsresultater fra gruppelærerdagene og våre egne erfaringer. Vi håper at dette bidraget kan inspirere andre til å ha mer fokus på opplæring av gruppelærere og gi verdifull innsikt til organisering av opplæringen. Samtidig ønsker vi å vise at dette ikke nødvendigvis må bli ressurskrevende for å utgjøre en forskjell for studentene, for gruppelærerne, og forhåpentligvis også for undervisningskvaliteten på fakultetet som helhet

Intermolecular charge transfer enhances two-photon absorption in yellow fluorescent protein

We present a quantum chemical study of the two-photon absorption (TPA) properties of yellow fluorescent protein (YFP), a mutant of the extensively studied green fluorescent protein. The aromatic chromophore of YFP has a π-stacking interaction with the aromatic ring of a tyrosine residue (Tyr203) in a parallel-displaced structure with a distance of about 3.4 Å. We study the TPA spectrum of the π-stacking system of YFP using the well-established Coulomb-attenuated B3LYP density functional (CAM-B3LYP) and the second-order approximate coupled-cluster model CC2. This work presents both the first comprehensive study of the two-photon absorption spectrum of YFP and the largest-scale coupled-cluster calculation of two-photon absorption that has ever been performed. We analyze the intermolecular charge-transfer (ICT) transitions in this stacked system and show that the ICT transitions are an important mechanism for enhancing the TPA cross sections in YFP. We investigate the distance dependence of the ICT transitions and show that their TPA cross sections are strongly dependent on the separation of the aromatic moieties. This provides a means for tuning the TPA properties of YFP and other structurally related fluorescent proteins through molecular engineering