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MolStrucDyn SIGNED

Ultrafast Molecular Structural Dynamics

Total Cost €


EC-Contrib. €






 MolStrucDyn project word cloud

Explore the words cloud of the MolStrucDyn project. It provides you a very rough idea of what is the project "MolStrucDyn" about.

resolved    resolve    full    strengths    maps    chromophore    surrounding    likewise    21    experiments    trajectories    ubiquitous    solvent    ranging    takala    microcrystallography    gap    fill    lasers    influenced    visualize    combined    xfel    electron    conformational    protein    free    builds    chemistry    resolution    proteins    effect    prl    solution    vegetation    density    plan    biology    jacs    dynamics    reactions    iodine    plants    2006    time    phytochromes    2010    physical    correlation    bio    intermediates    earth    solute    2016    photoconversion    leads    diffraction    compounds    photosensory    environments    structures    nature    breaking    decipher    reactants    unknown    elementary    filming    phytochrome    pioneer    westenhoff    yield    femtosecond    react    scattering    chemical    papers    atomic    bond    poorly    serial    recover    fluctuation    collectively    ray    containing    photoresponse    et    interdisciplinary    al    outcome    2014    photoexcitation    2012    structural    microscopic    reaction    molecular    spectroscopy    substrate    guides    horizons    xfels   

Project "MolStrucDyn" data sheet

The following table provides information about the project.


Organization address
postcode: 405 30

contact info
title: n.a.
name: n.a.
surname: n.a.
function: n.a.
email: n.a.
telephone: n.a.
fax: n.a.

 Coordinator Country Sweden [SE]
 Total cost 2˙000˙000 €
 EC max contribution 2˙000˙000 € (100%)
 Programme 1. H2020-EU.1.1. (EXCELLENT SCIENCE - European Research Council (ERC))
 Code Call ERC-2016-COG
 Funding Scheme ERC-COG
 Starting year 2017
 Duration (year-month-day) from 2017-06-01   to  2022-05-31


Take a look of project's partnership.

# participants  country  role  EC contrib. [€] 
1    GOETEBORGS UNIVERSITET SE (GOETEBORG) coordinator 2˙000˙000.00


 Project objective

Chemical reactions in solution are strongly influenced by femtosecond solvent-solute dynamics. Likewise, proteins provide specific environments to control the outcome of substrate reactions. The molecular understanding of these effect are currently poorly developed.

I propose to fill this knowledge gap by ‘filming’ elementary chemical reactions in solution and in proteins. I will pioneer new time-resolved scattering and diffraction experiments using X-ray Free Electron Lasers (XFELs).

Using femtosecond time-resolved X-ray scattering, I plan to decipher the structural dynamics of bond breaking and bond formation in iodine containing compounds in solution. I will pioneer time-resolved fluctuation correlation X-ray scattering to recover full electron density maps of the reaction trajectories at an atomic resolution. I will visualize the as yet unknown structures of reaction intermediates and the solvent response.

Furthermore, I propose to investigate the molecular photoresponse of phytochrome photoconversion with femtosecond time-resolved serial microcrystallography. Phytochromes are ubiquitous photosensory proteins in plants and are essential to all vegetation on earth. I will resolve how the chromophore and the protein react collectively to photoexcitation and how this leads to conformational changes.

Combined, this interdisciplinary project will yield microscopic understanding on how the surrounding of reactants guides the outcome of elementary (bio)chemical reactions.

This program builds on my strengths in structural biology of phytochromes (Takala et al., Nature, 2014), time-resolved X-ray scattering (Westenhoff et al., Nature Methods 2010), and femtosecond spectroscopy (21 papers in PRL, JACS, Nature Methods 2006-2012 & 2016).

The new XFEL-based methods will have wide-ranging applications in chemistry and biology. My work will open new horizons in physical chemistry and structural biology.


year authors and title journal last update
List of publications.
2017 M Hoernke, J Mohan, Elin Larsson, Dana Kahra, S Westenhoff, Richard Lundmark, C Schwieger
Determining membrane bound protein structures by infrared reflection-absorption spectroscopy
published pages: S161-S161, ISSN: 0175-7571, DOI:
European Biophysics Journal 46 (Suppl 1) 2020-02-05
2017 Maria Hoernke, Jagan Mohan, Elin Larsson, Jeanette Blomberg, Dana Kahra, Sebastian Westenhoff, Christian Schwieger, Richard Lundmark
EHD2 restrains dynamics of caveolae by an ATP-dependent, membrane-bound, open conformation
published pages: E4360-E4369, ISSN: 0027-8424, DOI: 10.1073/pnas.1614066114
Proceedings of the National Academy of Sciences 114/22 2020-02-05
2019 Juan C. Sanchez, Melissa Carrillo, Suraj Pandey, Moraima Noda, Luis Aldama, Denisse Feliz, Elin Claesson, Weixiao Yuan Wahlgren, Gregory Tracy, Phu Duong, Angela C. Nugent, Andrew Field, Vukica Šrajer, Christopher Kupitz, So Iwata, Eriko Nango, Rie Tanaka, Tomoyuki Tanaka, Luo Fangjia, Kensuke Tono, Shigeki Owada, Sebastian Westenhoff, Marius Schmidt, Emina A. Stojković
High-resolution crystal structures of a myxobacterial phytochrome at cryo and room temperatures
published pages: 54701, ISSN: 2329-7778, DOI: 10.1063/1.5120527
Structural Dynamics 6/5 2020-02-05
2018 Nicole C. Woitowich, Andrei S. Halavaty, Patricia Waltz, Christopher Kupitz, Joseph Valera, Gregory Tracy, Kevin D. Gallagher, Elin Claesson, Takanori Nakane, Suraj Pandey, Garrett Nelson, Rie Tanaka, Eriko Nango, Eiichi Mizohata, Shigeki Owada, Kensure Tono, Yasumasa Joti, Angela C. Nugent, Hardik Patel, Ayesha Mapara, James Hopkins, Phu Duong, Dorina Bizhga, Svetlana E. Kovaleva, Rachael St. Pet
Structural basis for light control of cell development revealed by crystal structures of a myxobacterial phytochrome
published pages: 619-634, ISSN: 2052-2525, DOI: 10.1107/s2052252518010631
IUCrJ 5/5 2020-02-05
2020 Emil Gustavsson, Linnéa Isaksson, Cecilia Persson, Maxim Mayzel, Ulrika Brath, Lidija Vrhovac, Janne A. Ihalainen, B. Göran Karlsson, Vladislav Orekhov, Sebastian Westenhoff
Modulation of Structural Heterogeneity Controls Phytochrome Photoswitching
published pages: 415-421, ISSN: 0006-3495, DOI: 10.1016/j.bpj.2019.11.025
Biophysical Journal 118/2 2020-02-05
2017 David Paleček, Petra Edlund, Sebastian Westenhoff, Donatas Zigmantas
Quantum coherence as a witness of vibronically hot energy transfer in bacterial reaction center
published pages: e1603141, ISSN: 2375-2548, DOI: 10.1126/sciadv.1603141
Science Advances 3/9 2020-02-05
2017 Oskar Berntsson, Ralph P Diensthuber, Matthijs R Panman, Alexander Björling, Ashley J Hughes, Léocadie Henry, Stephan Niebling, Gemma Newby, Marianne Liebi, Andreas Menzel, Robert Henning, Irina Kosheleva, Andreas Möglich, Sebastian Westenhoff
Time-Resolved X-Ray Solution Scattering Reveals the Structural Photoactivation of a Light-Oxygen-Voltage Photoreceptor
published pages: 933-938, ISSN: 0969-2126, DOI: 10.1016/j.str.2017.04.006
Structure 25 / 6 2020-02-05
2019 Joachim Kübel, Giseong Lee, Saik Ann Ooi, Sebastian Westenhoff, Hogyu Han, Minhaeng Cho, Michał Maj
Ultrafast Chemical Exchange Dynamics of Hydrogen Bonds Observed via Isonitrile Infrared Sensors: Implications for Biomolecular Studies
published pages: 7878-7883, ISSN: 1948-7185, DOI: 10.1021/acs.jpclett.9b03144
The Journal of Physical Chemistry Letters 10/24 2020-02-05
2019 David Paleček, Petra Edlund, Emil Gustavsson, Sebastian Westenhoff, Donatas Zigmantas
Potential pitfalls of the early-time dynamics in two-dimensional electronic spectroscopy
published pages: 24201, ISSN: 0021-9606, DOI: 10.1063/1.5079817
The Journal of Chemical Physics 151/2 2020-02-05
2019 Oskar Berntsson, Ryan Rodriguez, Léocadie Henry, Matthijs R. Panman, Ashley J. Hughes, Christopher Einholz, Stefan Weber, Janne A. Ihalainen, Robert Henning, Irina Kosheleva, Erik Schleicher, Sebastian Westenhoff
Photoactivation of Drosophila melanogaster cryptochrome through sequential conformational transitions
published pages: eaaw1531, ISSN: 2375-2548, DOI: 10.1126/sciadv.aaw1531
Science Advances 5/7 2020-02-05
2019 Elin Claesson, Weixiao Yuan Wahlgren, Heikki Takala, Suraj Pandey, Leticia Castillon, Valentyna Kuznetsova, Léocadie Henry, Melissa Carrillo, Matthijs Panman, Joachim Kubel, Rahul Nanekar, Linnéa Isaksson, Amke Nimmrich, Andrea Cellini, Dmitry Morozov, Michal Maj, Moona Kurttila, Robert Bosman, Eriko Nango, Rie Tanaka, Tomoyuki Tanaka, Luo Fangjia, So Iwata, Shigeki Owada, Keith Moffat, Gerrit G
The primary structural photoresponse of phytochrome proteins captured by a femtosecond X-ray laser
published pages: , ISSN: , DOI: 10.1101/789305
2018 Nils Lenngren, Petra Edlund, Heikki Takala, Brigitte Stucki-Buchli, Jessica Rumfeldt, Ivan Peshev, Heikki Häkkänen, Sebastian Westenhoff, Janne A. Ihalainen
Coordination of the biliverdin D-ring in bacteriophytochromes
published pages: 18216-18225, ISSN: 1463-9076, DOI: 10.1039/c8cp01696h
Physical Chemistry Chemical Physics 20/27 2020-02-05
2018 Stephan Niebling, Alexander Björling, Sebastian Westenhoff
MARTINI bead form factors for the analysis of time-resolved X-ray scattering of proteins. Erratum
published pages: 968-968, ISSN: 1600-5767, DOI: 10.1107/s1600576718007331
Journal of Applied Crystallography 51/3 2020-02-05
2017 Hanna Andersson, Emma Danelius, Patrik Jarvoll, Stephan Niebling, Ashley J. Hughes, Sebastian Westenhoff, Ulrika Brath, Máté Erdélyi
Assessing the Ability of Spectroscopic Methods to Determine the Difference in the Folding Propensities of Highly Similar β-Hairpins
published pages: 508-516, ISSN: 2470-1343, DOI: 10.1021/acsomega.6b00484
ACS Omega 2/2 2020-02-05
2018 Heikki Takala, Heli K. Lehtivuori, Oskar Berntsson, Ashley Hughes, Rahul Nanekar, Stephan Niebling, Matthijs Panman, Léocadie Henry, Andreas Menzel, Sebastian Westenhoff, Janne A. Ihalainen
On the (un)coupling of the chromophore, tongue interactions, and overall conformation in a bacterial phytochrome
published pages: 8161-8172, ISSN: 0021-9258, DOI: 10.1074/jbc.ra118.001794
Journal of Biological Chemistry 293/21 2020-02-05
2018 Janne A. Ihalainen, Emil Gustavsson, Lea Schroeder, Serena Donnini, Heli Lehtivuori, Linnéa Isaksson, Christian Thöing, Vaibhav Modi, Oskar Berntsson, Brigitte Stucki-Buchli, Alli Liukkonen, Heikki Häkkänen, Elina Kalenius, Sebastian Westenhoff, Tilman Kottke
Chromophore–Protein Interplay during the Phytochrome Photocycle Revealed by Step-Scan FTIR Spectroscopy
published pages: 12396-12404, ISSN: 0002-7863, DOI: 10.1021/jacs.8b04659
Journal of the American Chemical Society 140/39 2020-02-05
2019 Amit Sharma, Peter Berntsen, Rajiv Harimoorthy, Roberto Appio, Jennie Sjöhamn, Michael Järvå, Alexander Björling, Greger Hammarin, Sebastian Westenhoff, Gisela Brändén, Richard Neutze
A simple adaptation to a protein crystallography station to facilitate difference X-ray scattering studies
published pages: 378-386, ISSN: 1600-5767, DOI: 10.1107/s1600576719001900
Journal of Applied Crystallography 52/2 2020-02-05

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