Theoretical chemistry group. Bjørn Olav Bransdsdal

Transkript

1 Theoretical chemistry group Bjørn Olav Bransdsdal

2 Hvem er vi? Professor Kennth Ruud Associate professor Luca Frediani Professor Bjørn Olav Brandsdal Forsker Kathrin Hopmann Forsker Bin Gao Tekniker Michal Repisky Hylleraas Centre for Quantum Molecular Sciences 2

3 Numerical simulations: the third way Theory, experiments and computations Interpretation and prediction of experiments An alternative to costly (and often problematic) experiments Increasingly important part of all natural sciences

4 Hylleraas Centre for Quantum Molecular Sciences

5 DigiBiotics

6 Forskningsprofil: Kenneth Ruud Spektroskopiske metoder er viktige eksperimentelle teknikker for å se elektron- og molekylstruktur Analysen av spektroskopiske data bygger ofte på teoretiske modeller Teoretiske beregninger kan gi detaljert innsikt i hva som observeres i eksperimentelle spektra Utvikling av nye metoder og programmer for beregning av molekylære egenskaper To søyler Bruke teoretiske beregninger til å tolke eksperimentelle data og forstå molekylære responser

7 Ikke-lineær og flerdimensjonal spektroskopi Flerfotonspektroskopi gir unikemuligheter til å studere grenseflater Cellemembraner Metall/katalysatoroverflater Diffuse grenseflater (f.eks. væske/væske) Utfordringen ligger i å lage realistiske, flerskala beregningsmodeller (QM/MM) Forsker: Maarten Beerepoot PhD: Karen Dundas en.citizendium.org/images/0/05/cell membrane -1.JPG Sekundærstruktur av biomolekyler kan også undersøkes effektivt ved flerdimensjonal, flerfotonspektroskopi i IR-området Forsker: Bin Gao Postdoc: Magnus Ringholm Postdoc: Mehboob Alam

8 Relativistisk kvantekjemi Bilen ville ikke startet uten relativistiske effekter Kvikksølv er flytende pga. relativistiske effekter Relativistiske NMR beregninger nødvendig for å strukturoppklare en biologisk aktiv forbindelse oppdaget utenfor Bjørnøya (samarbeid organisk kjemi) TEMA NMR og elektronspinnresonans Utvikling av nye metoder for beregninger på faste stoffer Forsker: Michal Repisky Utvikling av metoder for å studere røntgenspektra av tyngre elementer (relativitet helt nødvendig) Bioimaging ved hjelp av molekyler med elementer med høyt atomnummer PhD: Marius Kadek Postdoc: Taye Demissie

9 PCMSolver: solvent effect Chemistry happens in solution: we need to model solvent effects! Method development for faithful solvent description In particular: surfaces and interfaces, biological systems Knowledge required (one or more): physical chemistry, quantum chemistry,, spectroscopy, programming. Main international collaborations: Univ. of Pisa (Italy), Univ. of Basel (Switzerland), Virginia Tech (USA), Univ. of Southern Denmark.

10 Multiwavelets: accurate DFT calculations Yves Meyer, the father of wavelets won the Abel prize in 2017 Wavelet technology is used for the JPEG2000 image compression We employ (Multi)wavelets to describe orbitals and electron density at unprecedented accuracy We obtain molecular properties with guaranteed precision Only two software can do it: our own MRChem and the US-based code MADNESS Knowledge required: programming, numerical methods, quantum chemistry, physics. Main International collaborations: Univ. of Basel (Switzerland), Matheon R.C. Berlin (Germany)

11 Computational Design of CO 2 Catalysts CHOCO group, Kathrin H. Hopmann, kathrin.hopmann@uit.no Website: site.uit.no/choco CO 2 can be used as a carbon source instead of oil to make fuels, pharmaceuticals and other chemicals. Novel catalysts for CO 2 conversion are needed. Catalyst for CO 2 conversion Products made from CO 2 Project: Use computational methods to investigate CO 2 catalysts + Design new catalysts.

12 Computational Design of CO 2 Catalysts CHOCO group, Kathrin H. Hopmann, kathrin.hopmann@uit.no Website: site.uit.no/choco CHOCO group: Half computational + half experimental organic chemists. UiT collaborators: NFH (Algae-based CO 2 conversion), IFF (Environmental philosophy), HHT (Business models), IFI (Digital process optimization) International collaborators: Denmark, Spain, USA, Finland, Iceland, Sweden, and Germany. Visits abroad possible! Skills needed: Motivation + interest in chemical processes. All else can be learned. Computational Design of CO 2 catalysts

13 Research activities Application and development of computer simulation methodology to the study of organic and biological molecules with emphasis on molecular associations Computer simulations are particularly important in the context of modern chemical research for a number of reasons. Predictions Atomic level understanding Assist the discovery of new active chemical agents

14 Antibiotic resistance Antimicrobial peptides Proteolytic stability? Mechanisms? Specificity? Membrane modelling

15 Ligand design Alzheimer Malaria

16 Enzyme design Holy grail of biology Quest to conduct intelligent design of enzymes Potential applications Industrial enzymes Energy reduction Pharmaceutical enzymes

17 Software development

18 Possibilities in theoretical chemistry

19 Bachelor projects We offer bachlor projects that deals with application of methods to study molecular properties. Drug design as an example: Given a series (for example 50 molecules) of molecules: Will they bind to this target (protein)? If yes, how and where on the target? How strong do they bind? If no binding or weak, suggest modifications. Synthesize and test molecules experimentally.

20 Master recommended courses Method development and quantum mechanics Mathematics: MAT-1002 (Kalkulus 2) MAT-1004 (Lineær algebra) Physics: FYS-1001 (Mekanikk) FYS-1002 (Elektromagnetisme) Informatics: INF-1049 (Innføring i beregningsorientert programmering)

21 Master recommended courses Biomolecular modeling Semester 1. høst Kje-1001 Fil-0700 Mat vår Kje-1002 MBI høst Kje-1003 MBI-2001 Fys vår Kje-1005 Kje-2011 Sta høst Kje-2002 Kje-2004 Kje vår Kje-2003 Kje-2001 Kje-2011 Semester 1. høst Kje-1001 Fil-0700 Mat vår Kje-1002 Sta-0001 Mat høst Kje-1003 Inf-1049 Fys vår Kje-1005 Kje-2011 Inf høst Kje-2002 Kje-2004 Kje vår Kje-2003 Kje-2001 Kje-2011

22 Work possibilites? Yes