We have been granted computational resources for the pre-exascale supercomputer MareNostrum 5 through the EuroHPC Extreme Scale Access call together with Giovanni Di Muccio from Sapienza University of Rome. The resources will be used to support our research on the light-induced gating mechanism of bistable jumping spider rhodopsin-1, a promising candidate for optogenetic applications because of its photoswitching capabilities.
Magnus presented a poster with potential projects to bachelor and master students at the Project Day arranged by DTU Chemistry.
05-09-2023 - 07-09-2023
Hylleraas Annual Meeting 2023
Congratulations to Jonas for winning the best oral presentation award during this years Hylleraas Annual Meeting. During his external research stay with the Hylleraas Centre at UiT The Arctic University of Norway, he was invited to join the annual meeting and give an oral presentation on his PhD project together with 16 other PhD students.
New article in JCTC "Polarizable Embedding without Artificial Boundary Polarization", authored by Sonata, David, and Magnus in collaboration with Klaus B. Møller from DTU Chemistry. In this work, we introduce the use of the minimum-image convention when solving for the induced dipoles in the polarizable embedding model, and thus avoid the unphysical boundary polarization present in often used cutoff models such as the droplet model. This article is a milestone for the group because it is the first first-author article by Sonata who is the first PhD student in the group.
26-06-2023 - 01-07-2023
17th International Congress of Quantum Chemistry (ICQC 2023)
The TCBC group had a great time at ICQC 2023 in Bratislava, Slovakia. David presented a poster on improving fragment-based polarizable embedding potentials (preprint), Sonata presented a poster on the development of fully polarizable QM/MM MD using MiMiC, and Jonas presented a poster on workflow and benchmarks for calculating harmonic IR/Raman spectra using polarizable embedding. Magnus gave a short talk presenting the high-performance multiscale modeling framework MiMiC.
Team building at Bakken
The TCBC group spent the afternoon at Bakken amusement park. We walked from DTU, through Dyrehaven, to Bakken where we had a nice lunch and a friendly competition.
The TCBC group participated in the Skibotn Hackathon 2023 organized by Magnus Ringholm from the Hylleraas Centre at UiT The Arctic University of Norway. The event took place at the Skibotn Field Station in northern Norway.
The TCBC group went to the 12th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC 2020) in Vancouver, Canada, which was delayed to 2022 due to COVID-19. Sonata and Jonas presented a poster. David also brought a poster and Magnus was scheduled to give a talk, but both were cancelled due to illness.
The group went to a boardgame café in downtown Copenhagen for an evening of boardgames.