Hylleraas Seminar, Karolina Eikås and Karen Dundas
Hylleraas Friday seminar, hosted in Tromsø
Speaker: Karolina Solheimslid Eikås
Title: Vibrational optical activity: Absolute configuration of cyclic peptides
Abstract: We are developing a computational protocol to predict Vibrational Circular Dichroism (VCD) and Raman Optical Activity (ROA) spectra for cyclic peptides. In the talk the protocol will be presented and some results.
Speaker: Karen Oda Hjorth Dundas
Title: Determination of IR and Raman spectra by means of Polarizable Embedding Method
Abstract: Polarizable Embedding (PE) in combination with LSDalton/OpenRSP is a useful tool for calculating molecular properties for realistic systems. PE allows us to look at biomolecules or molecules in solution, while OpenRSP connected to LSDalton effectively determines the relevant energy derivatives. In this talk I will present a protocol for how to with these tools determine IR and Raman spectra for a molecule in solution.
The Hylleraas seminars alternate between Oslo (room Desolation Row) and Tromsø (room C302), and are broadcasted by video conference to the other place. It is possible to follow the seminars externally upon request.