News

  • 03-03-2024

    New preprint

    New preprint on arXiv entitled "Multiscale Biomolecular Simulations in the Exascale Era".
  • 02-11-2023 - 03-11-2023

    PhD Symposium 2023

    Sonata, Jonas, and Magnus participated in the annual PhD Symposium at DTU Chemistry where Jonas and Sonata presented their PhD projects.

    Jonas presenting at the PhD Symposium 2023

    Jonas presenting at the PhD Symposium 2023

    Sonata presenting at the PhD Symposium 2023

    Sonata presenting at the PhD Symposium 2023
  • 04-10-2023 - 13-10-2023

    Visitors from EPFL

    Andrea Levy and Andrej Antalík from LCBC at EPFL visited us to collaborate on the MiMiC multiscale modeling framework. There was also time to enjoy Wonderful Copenhagen in both sunshine and rain.

    Andrej, Sonata, and Andrea enjoying sunny Copenhagen

    Andrej, Sonata, and Andrea enjoying sunny Copenhagen

    Andrea, Andrej, and Sonata at DTU in the rain

    Andrea, Andrej, and Sonata at DTU in the rain
  • 12-10-2023

    EuroHPC Extreme Scale Access

    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.
  • 10-10-2023

    Project Day

    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.

    Jonas at the Hylleraas Annual Meeting 2023.

    Jonas presenting his work at the Hylleraas Annual Meeting 2023
  • 04-09-2023

    New article in JCTC

    New article in JCTC "Polarizable Embedding Potentials through Molecular Fractionation with Conjugate Caps Including Hydrogen Bonds", authored by David and Magnus. Here we extend the molecular fractionation with conjugate caps to also include hydrogen bonds in the fragmentation. We find that this greatly improves the quality of the embedding potentials for systems that include many hydrogen bonds, such as water solvents and protein alpha-helices and beta-sheets.

    Graphical table of content

  • 17-07-2023

    New article in JCTC

    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.

    Graphical table of content

  • 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.

    The TCBC group at ICQC 2023

    The TCBC group at ICQC 2023

    David presenting his poster at ICQC 2023

    David presenting his poster at ICQC 2023

    Sonata presenting his poster at ICQC 2023

    Sonata presenting his poster at ICQC 2023

    Jonas presenting his poster at ICQC 2023

    Jonas presenting his poster at ICQC 2023

    Magnus giving a talk at ICQC 2023

    Magnus giving a talk at ICQC 2023
  • 19-06-2023

    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 winnners (Sonata and Jonas) and losers (David and Magnus) of the penthathlon at Bakken amusement park

    The winnners (Sonata and Jonas) and losers (David and Magnus) of the penthathlon at Bakken amusement park
  • 12-06-2023 - 16-06-2023

    Molecular Response Properties Summer School 2023

    Jonas and David participated in the Molecular Response Properties Summmer School 2023.
  • 01-06-2023 - 03-06-2023

    CECAM Flagship Workshop

    Sonata, David, and Magnus participated remotely in the CECAM Flagship Workshop "Biomolecular simulation and machine learning in the exascale era" where Magnus was invited to give talk ("MiMiC: A High-Performance Framework for Multiscale Modeling in Chemistry").
  • 17-04-2023 - 21-04-2023

    Skibotn Hackathon 2023

    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 in Tromsø on the way to Skibotn

    The TCBC group in Tromsø on the way to Skibotn
  • 22-03-2023

    New preprint by Sonata (updated)

    Update: New version available (title and link updated).
    New preprint on ChemRxiv by Sonata that presents "Polarizable Embedding without Artificial Boundary Polarization".
  • 28-02-2023

    New preprint by David (updated)

    Update: New version available (link updated).
    New preprint on ChemRxiv by David that presents "Polarizable Embedding Potentials through Molecular Fractionation with Conjugate Caps Including Hydrogen Bonds".
  • 22-02-2023

    New article in J. Chem. Inf. Model.

    New article in the Journal of Chemical Information and Modeling that presents "MiMiCPy: An Efficient Toolkit for MiMiC-Based QM/MM Simulations". It is the most recent result from a long-term collaboration with the groups of Paolo Carloni and Ursula Röthlisberger.
  • 16-02-2023

    New article in Energy Environ. Sci.

    New article in Energy & Environmental Science that investigates the "Impact of donor halogenation on reorganization energies and voltage losses in bulk-heterojunction solar cells" using both experimental and theoretical methods, where we have contributed to the theoretical part.
  • 01-02-2023

    Promotion!

    Magnus was promoted to Associate Professor.
  • 23-01-2023 - 27-01-2023

    Visit by Andrej Antalik from EPFL

    Andrej Antalik, a postdoc from LCBC at EPFL, visited us to work on a collaborative project.
  • 24-01-2023

    New article in Biophys. Physicobiol.

    New article in Biophysics and Physicobiology where we have investigated "Induction effects on the absorption maxima of photoreceptor proteins" in a collaborative project with Igor Schapiro Research Group.

    Graphical table of content

  • 16-01-2023 - 17-01-2023

    Visit by Magnus Ringholm from the Hylleraas Centre at UiT

    The TCBC group welcomed Magnus Ringholm who visited us for a couple of days, and had a great pizza party at the end!

    TCBC Group pizza party with Magnus Ringholm

    Jonas, Sonata, Magnus, Magnus Ringholm, and David enjoying dessert
  • 21-12-2022

    Sonata gave a presentation in Universidad Autónoma de Madrid, Spain

    Sonata gave a presentation in Universidad Autónoma de Madrid (UAM), where she presented her PhD project progress. The visit was hosted by Javier Cerezo.

    Sonata presenting her work

    Sonata presenting her work at UAM
  • 14-12-2022

    Joint team building event with the Eriksen Lab

    The TCBC group and the Eriksen Lab met for a joint team building event in downtown Copenhagen. Afterwards we went to a boardgame café.

    TCBC Group and Eriksen Lab at a boardgame café


    Group photo of the TCBC group and Eriksen Lab at the boardgame café
  • 21-11-2022

    TCBC hackathon

    The TCBC group held a hackathon to create this website for our group.
  • 07-11-2022 - 11-11-2022

    Research visit to the Hylleraas Centre at UiT in Tromsø

    Magnus and Jonas visited the Hylleraas Centre at UiT to work on a collaborative project with Magnus Ringholm and Vanda Le.

    Picture at UiT of Jonas, Magnus Ringholm, Magnus, and Vanda Le.


    Jonas, Magnus Ringholm, Magnus, and Vanda Le at UiT.
  • 03-11-2022 - 04-11-2022

    PhD Symposium 2022

    Sonata and Jonas attended the annual PhD Symposium at DTU Chemistry where they presented a poster.
  • 18-07-2022 - 22-07-2022

    CECAM Flagship School "Multiscale Molecular Dynamics with MiMiC"

    The first edition of the CECAM Flagship School "Multiscale Molecular Dynamics with MiMiC" organized by Magnus together with Simone Meloni and Ursula Röthlisberger took place at the CECAM Headquarters at EPFL in Lausanne, Switzerland. Sonata and David were part of the tutoring team and also presented their research at the poster event.

    Group photo of all participants

    Group photo of all participants
    Organizers and poster prize winners

    Poster prize winners and organizers
  • 03-07-2022 - 08-07-2022

    TCBC at WATOC 2020

    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.

    Sonata and her poster at WATOC 2020

    Sonata presenting her poster at WATOC 2020

    David during the poster presentations at WATOC 2020

    David at a poster session at WATOC 2020

    Jonas and his poster at WATOC 2020

    Jonas presenting his poster at WATOC 2020

    Magnus during lunchbreak while in Vancouver at WATOC

    Magnus enjoying the lunchbreak at WATOC 2020
  • 25-03-2022

    Boardgame evening

    The group went to a boardgame café in downtown Copenhagen for an evening of boardgames.


    David, Sonata, Jonas, and Magnus playing boardgames
  • 01-12-2021

    Welcome to Jonas Vester

    Jonas Vester joins the group as a PhD student.
  • 01-11-2021

    Welcome to David Carrasco de Busturia

    David Carrasco de Busturia joins the group as a postdoc.
  • 15-04-2021

    Welcome to Sonata Kvedaravičiūtė

    Sonata Kvedaravičiūtė joins the group as a PhD student.