Dynamics of Protein–Ligand Interactions

Project Information

DynaPLIX

Grant agreement ID: 101071843

DOI

10.3030/101071843

EC signature date 17 February 2023

Start date 1 May 2023

End date 30 April 2029

Funded under

• European Research Council (ERC)

Total cost

€ 8 721 625,00

EU contribution

€ 8 721 625,00

Coordinated by

LUNDS UNIVERSITET
Sweden

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Links to deliverables and publications from FP7 projects, as well as links to some specific result types such as dataset and software, are dynamically retrieved from OpenAIRE .

Deliverables

Data Management Plan (1)

Data Management Plan

Publications

Peer reviewed articles (8)

Ligand-induced protein transition state stabilization switches the binding pathway from conformational selection to induced fit

Author(s): Olof Stenström, Carl Diehl, Kristofer Modig, Mikael Akke
Published in: Proceedings of the National Academy of Sciences, Issue 121, 2024, ISSN 0027-8424
Publisher: Proceedings of the National Academy of Sciences
DOI: 10.1073/pnas.2317747121

Machine Learning-Enhanced Calculation of Quantum-Classical Binding Free Energies

Author(s): Moritz Bensberg, Marco Eckhoff, F. Emil Thomasen, William Bro-Jørgensen, Matthew S. Teynor, Valentina Sora, Thomas Weymuth, Raphael T. Husistein, Frederik E. Knudsen, Anders Krogh, Kresten Lindorff-Larsen, Markus Reiher, Gemma C. Solomon
Published in: Journal of Chemical Theory and Computation, Issue 21, 2025, ISSN 1549-9618
Publisher: American Chemical Society (ACS)
DOI: 10.1021/ACS.JCTC.5C00388

Spitrobot-2 advances time-resolved cryo-trapping crystallography to under 25 ms

Author(s): Maria Spiliopoulou, Caitlin E. Hatton, Martin Kollewe, Jan-Philipp Leimkohl, Hendrik Schikora, Friedjof Tellkamp, Pedram Mehrabi, Eike C. Schulz
Published in: Communications Chemistry, Issue 8, 2025, ISSN 2399-3669
Publisher: Springer Science and Business Media LLC
DOI: 10.1038/S42004-025-01784-9

Binding mode of Isoxazolyl Penicillins to a Class-A β-lactamase at ambient conditions

Author(s): Gargi Gore, Andreas Prester, David von Stetten, Kim Bartels, Eike C. Schulz
Published in: Communications Chemistry, Issue 8, 2025, ISSN 2399-3669
Publisher: Springer Science and Business Media LLC
DOI: 10.1038/S42004-025-01801-X

Probing the modulation of enzyme kinetics by multi-temperature, time-resolved serial crystallography

Author(s): Eike C. Schulz, Andreas Prester, David von Stetten, Gargi Gore, Caitlin E. Hatton, Kim Bartels, Jan-Philipp Leimkohl, Hendrik Schikora, Helen M. Ginn, Friedjof Tellkamp, Pedram Mehrabi
Published in: Nature Communications, Issue 16, 2025, ISSN 2041-1723
Publisher: Springer Science and Business Media LLC
DOI: 10.1038/S41467-025-61631-2

Structure-Based Experimental Datasets for Benchmarking Protein Simulation Force Fields [Article v1.0]

Author(s): Chapin E. Cavender, David A. Case, Julian C.-H. Chen, Lillian T. Chong, Daniel A. Keedy, Kresten Lindorff-Larsen, David L. Mobley, O. H. Samuli Ollila, Chris Oostenbrink, Paul J. Robustelli, Vincent A. Voelz, Michael E. Wall, David C. Wych, Michael K. Gilson
Published in: Living Journal of Computational Molecular Science, Issue 6, 2026, ISSN 2575-6524
Publisher: University of Colorado at Boulder
DOI: 10.33011/LIVECOMS.6.1.3871

Hierarchical Quantum Embedding by Machine Learning for Large Molecular Assemblies

Author(s): Moritz Bensberg, Marco Eckhoff, Raphael T. Husistein, Matthew S. Teynor, Valentina Sora, William Bro-Jørgensen, F. Emil Thomasen, Anders Krogh, Kresten Lindorff-Larsen, Gemma C. Solomon, Thomas Weymuth, Markus Reiher
Published in: Journal of Chemical Theory and Computation, Issue 21, 2025, ISSN 1549-9618
Publisher: American Chemical Society (ACS)
DOI: 10.1021/ACS.JCTC.5C00389

Integrative modelling of biomolecular dynamics

Author(s): Daria Gusew, Carl G. Henning Hansen, Kresten Lindorff-Larsen
Published in: Current Opinion in Structural Biology, Issue 96, 2026, ISSN 0959-440X
Publisher: Elsevier BV
DOI: 10.1016/J.SBI.2025.103195