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CEST's Paper published in International Journal of Molecular Science

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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DeployAI Partners Gather for Heart Beat Meeting in Helsinki

The European DeployAI project's partners gathered for the Heart Beat meeting hosted by Aalto University Executive Education in Helsinki.
Professori Maria Sammalkorpi
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Get to know us: Associate Professor Maria Sammalkorpi

Sammalkorpi received her doctorate from Helsinki University of Technology 2004. After her defence, she has worked as a researcher at the Universities of Princeton, Yale and Aalto.
AI applications
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Aalto computer scientists in ICML 2024

Computer scientists in ICML 2024
Photo: Tima Miroschnichenko, Pexels.
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In low-hierarchy organisations, even key policy issues are discussed in Slack

In a recent study, Aalto University alumn Lauri Pietinalho, a visiting scholar at New York University's Stern School of Business, and Frank Martela, an assistant professor at Aalto University, investigated how low-hierarchy organisations deal with shared policies in confrontational situations and how authority functions within them.