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Optical Properties of Silver-Mediated DNA from Molecular Dynamics and Time Dependent Density Functional Theory

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.

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Future Digital Mobility Management
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Do you drive a car in metropolitan area? Come and test how to make motoring routes smoother and safer.

During the autumn, an international Code the Streets pilot will be implemented in metropolitan area, where motorists will be offered alternative driving routes with a navigator. We are now looking for testers for the navigation app who have an Android phone.
Ths picture shows Assistant Professor Ciprian Domnisoru and Professor, Nobel Laureate David Card.
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Research co-operation with a Nobel Laureate

According to Assistant Professor Ciprian Domnisoru, David Card is a meticulous, hard-working, kind, and fun co-author who often uses a Finnish painting as his Zoom background.
Speaker photos of How to win with platform strategy with Tero Ojanperä, Bengt Holmström, Timo Vuori, Maija Hovila, Matias Järnefelt, Michael Tushman
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Recording and Q&A now available from the Platform Strategy Seminar 5 October, 2021

The Aalto University seminar "How to Win with Platform Strategy" with top experts from MIT, Harvard, Aalto University, and industry took place on 5 October, 2021 both online and onsite at Aalto campus in Espoo. On this page you can find the recording of the event and Q&A.
Kimchi and Chips
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Artist talk: Kimchi and Chips

We are pleased to welcome you to an artist talk by Kimchi and Chips!