CEST's Paper published in International Journal of Molecular Science
Olga had initiated this article in a special issue of the International Journal of Molecular Science. Esko worked hard to make the deadline. Now the first article of his PhD is published.
In this article we report a combined quantum mechanics/molecular mechanics (QM/MM) molecular dynamics and time-dependent density functional (TDDFT) study of metal-mediated deoxyribonucleic acid (M-DNA) nanostructures. For the Ag+-mediated guanine tetramer, we found the maug-cc-pvdz basis set to be sufficient for calculating electronic circular dichroism (ECD) spectra. Our calculations further show that the B3LYP, CAM-B3LYP, B3LYP*, and PBE exchange-correlation functionals are all able to predict negative peaks in the measured ECD spectra within a 20 nm range. However, a spurious positive peak is present in the CAM-B3LYP ECD spectra. We trace the origins of this spurious peak and find that is likely due to the sensitivity of silver atoms to the amount of Hartree–Fock exchange in the exchange-correlation functional. Our presented approach provides guidance for future computational investigations of other Ag+-mediated DNA species.
Read more news
Aalto University is introducing ORCID’s Researcher Connect service
Aalto University is introducing ORCID's Researcher Connect service, which facilitates information transfer between researchers' ORCID profiles and the university's research information management system, ACRIS.
Nature of Process: Exhibition by the students of the ‘Personal Exploration’ Course
Nature of Process is a multi-material exhibition of 14 Master´s students of Aalto ARTS
Doc+ connects research impact with career direction - join the events!
Doc+ panels have brought together wide audiences in February and continue in March with two events to discuss doctoral careers and their diversity.