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.

  • Published:
  • Updated:
Share
URL copied!

Related news

Head of Post-Award Services Jukka Hyvönen and Head of Pre-Award Services Sanna-Maija Kiviranta
Appointments, Research & Art Published:

New Service Heads at Research Services

Sanna-Maija Kiviranta has been appointed as Head of Pre-Award Services and Jukka Hyvönen has been appointed as Head of Post-Award Services. Both teams support Aalto University's researchers in research funding.
A false colour electron microscope image of the bolometer, the scale bar shows a single bacteria, indicating how small the device is
Research & Art Published:

Radiation detector with the lowest noise in the world boosts quantum work

The nanoscale radiation detector is a hundred times faster than its predecessors, and can function without interruption
The details avaiable on the page in a picture with a colourful cartoon of an antropomorphic qubit
Campus, Research & Art Published:

From quantum gateways to super-refrigerators – the quantum technology revolution arrives in Otaniemi

An exhibition uncovering the secrets of quantum technology is opening on 17 October as part of the quantum technology summit
Kuva: Mostphotos
Cooperation, Research & Art Published:

Helsinki Brain & Mind, a new neuroscience hub, awar­ded ERDF fund­ing

The European Regional Development Fund has awarded €500,000 to the University of Helsinki, Aalto University and the Helsinki University Hospital for the development of a research, competence and innovation hub in neuroscience.