News
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02-08-2024
New preprint
New preprint on ChemRxiv entitled "Benchmarks and Workflow for Harmonic IR and Raman Spectra". -
11-07-2024
Software article in JCP
Our software article on "MiMiC: A high-performance framework for multiscale molecular dynamics simulations" was published in The Journal of Chemical Physics part of the Special Collection: "Modular and Interoperable Software for Chemical Physics". It gives a detailed presentation of the software design, illustrations of multiscale workflows, an overview of current and upcoming features, and examples of applications made possible using MiMiC. -
09-07-2024
New preprint
New preprint on ChemRxiv entitled "Assessing the Partial Hessian Approximation in QM/MM-based Vibrational Analysis". -
08-07-2024
New preprint
New preprint on ChemRxiv entitled "A fully-polarizable KS-DFT/AMOEBA embedding scheme for plane wave basis sets through the MiMiC framework". -
20-06-2024
Visitors from UiT
PhD student Vanda Le from UiT The Arctic University of Norway has been visiting us for three months and at the end of her stay her main supervisor and our long-time collaborator Magnus Ringholm visited us for a few days. We combined the visit with small group outing, visiting an escape room, which we successfully escaped with time to spare, followed by a dinner in central Copenhagen.
We escaped the Da Vinci room with 17 minutes and 29 seconds left 
TCBC group and visitors around the table at the restaurant -
29-05-2024 - 31-05-2025
Tinker 2024
Magnus attended the Tinker Developers Workshop 2024 where he gave a talk presenting the MiMiC framework and recent work by Sonata on polarizable embedding QM/MM to the Tinker community.
Magnus presenting at the Tinker Developers Workshop 2024 -
29-04-2024
Review article in COSB
Our review article on "Multiscale Biomolecular Simulations in the Exascale Era" was published in Current Opinion in Structural Biology. We discuss the current status and future prospects of multiscale biomolecular simulations on exascale supercomputers with a focus on QM/MM MD. It was written together with our former postdoc David Carrasco de Busturia (now at KTH), Emiliano Ippoliti from Forschungszentrum Jülich, from the University of Ferrara, and Ursula Röthlisberger from EPFL. -
27-03-2024
New preprint
New preprint on arXiv entitled "MiMiC: A High-Performance Framework for Multiscale Molecular Dynamics Simulations". -
03-03-2024
New preprint
New preprint on arXiv entitled "Multiscale Biomolecular Simulations in the Exascale Era". -
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 
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 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.
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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.
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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 
David presenting his poster at ICQC 2023 
Sonata presenting his poster at ICQC 2023 
Jonas presenting his poster 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 -
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 -
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. -
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.
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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!
Jonas, Sonata, Magnus, Magnus Ringholm, and David enjoying dessert -
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.
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.
Jonas, Magnus Ringholm, Magnus, and Vanda Le at UiT. -
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 
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 presenting her poster at WATOC 2020 
David at a poster session at WATOC 2020 
Jonas presenting his poster at WATOC 2020 
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 -
01-11-2021
Welcome to David Carrasco de Busturia
David Carrasco de Busturia joins the group as a postdoc. -
01-03-2021
TCBC group is established at DTU Chemistry
The theoretical and computational biophysical chemistry (TCBC) group is established at DTU Chemistry.
