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Works (22)

European Robin Cryptochrome-4a Associates with Lipid Bilayers in an Ordered Manner, Fulfilling a Molecular-Level Condition for Magnetoreception

ACS Chemical Biology
2025-03-21 | Journal article
DOI: 10.1021/acschembio.4c00576
Contributors: Marta Majewska; Maja Hanić; Rabea Bartölke; Jessica Schmidt; Justyna Bożek; Luca Gerhards; Henrik Mouritsen; Karl-Wilhelm Koch; Ilia A. Solov’yov; Izabella Brand
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Spin Dynamics of Radical Pairs Using the Stochastic Schrödinger Equation in MolSpin

Journal of Chemical Theory and Computation
2024-10-08 | Journal article
DOI: 10.1021/acs.jctc.4c00361
Contributors: Gediminas Jurgis Pažėra; Thomas P. Fay; Ilia A. Solov’yov; P. J. Hore; Luca Gerhards
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Condensed Matter Systems Exposed to Radiation: Multiscale Theory, Simulations, and Experiment

Chemical Reviews
2024-07-10 | Journal article
DOI: 10.1021/acs.chemrev.3c00902
Contributors: Andrey V. Solov’yov; Alexey V. Verkhovtsev; Nigel J. Mason; Richard A. Amos; Ilko Bald; Gérard Baldacchino; Brendan Dromey; Martin Falk; Juraj Fedor; Luca Gerhards et al.
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Importance of Polarizable Embedding for Absorption Spectrum Calculations of Arabidopsis thaliana Cryptochrome 1

The Journal of Physical Chemistry B
2024-07-04 | Journal article
DOI: 10.1021/acs.jpcb.4c02168
Contributors: Anders Frederiksen; Luca Gerhards; Peter Reinholdt; Jacob Kongsted; Ilia A. Solov’yov
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Activation of Cryptochrome 4 from Atlantic Herring

Biology
2024-04-15 | Journal article
DOI: 10.3390/biology13040262
Contributors: Anders Frederiksen; Mandus Aldag; Ilia A. Solov’yov; Luca Gerhards
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Structural Flexibility Slows Down Charge Transfers in Diaminoterephthalate-C60 Dyads

The Journal of Physical Chemistry C
2024-02-15 | Journal article
DOI: 10.1021/acs.jpcc.3c08270
Contributors: Daniel Timmer; Germann Hergert; Luca Gerhards; Daniel C. Lünemann; Nils Schröder; Tobias Greven; Jarl Ivar van der Vlugt; Antonietta De Sio; Ilia A. Solov’yov; Jens Christoffers et al.
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How do Antimicrobial Peptides Interact with the Outer Membrane of Gram-Negative Bacteria? Role of Lipopolysaccharides in Peptide Binding, Anchoring, and Penetration

ACS Infectious Diseases
2024-02-09 | Journal article
DOI: 10.1021/acsinfecdis.3c00673
Contributors: Justus C. Stephani; Luca Gerhards; Bishoy Khairalla; Ilia A. Solov’yov; Izabella Brand
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Peculiar Differences between Two Copper Complexes Containing Similar Redox-Active Ligands: Density Functional and Multiconfigurational Calculations

Inorganic Chemistry
2024-01-15 | Journal article
DOI: 10.1021/acs.inorgchem.3c02949
Contributors: Luca Gerhards; Marco Werr; Olaf Hübner; Ilia A. Solov’yov; Hans-Jörg Himmel
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Biologically active drimane derivatives isolated from submerged cultures of the wood-inhabiting basidiomycete Dentipellis fragilis

RSC Advances
2023 | Journal article
DOI: 10.1039/D3RA04204A
Contributors: Nico Mitschke; Winnie Chemutai Sum; Khadija Hassan; Marco Kirchenwitz; Hedda Schrey; Luca Gerhards; Harald Kellner; Theresia E. B. Stradal; Josphat C. Matasyoh; Marc Stadler
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Introducing the Automated Ligand Searcher

Journal of Chemical Information and Modeling
2023-12-11 | Journal article
DOI: 10.1021/acs.jcim.3c01317
Contributors: Luise Jacobsen; Jonathan Hungerland; Vladimir Bačić; Luca Gerhards; Fabian Schuhmann; Ilia A. Solov’yov
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Density Functional Theory Calculations for Multiple Conformers Explaining the Regio‐ and Stereoselectivity of Ti‐Catalyzed Hydroaminoalkylation Reactions

ChemPhysChem
2023-09 | Journal article
DOI: 10.1002/cphc.202300370
Contributors: Niklas Thoben; Tobias Kaper; Simon de Graaff; Luca Gerhards; Marc Schmidtmann; Thorsten Klüner; Rüdiger Beckhaus; Sven Doye
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How do antimicrobial peptides interact with the outer membrane of Gram-negative bacteria? Role of lipopolysaccharides in the peptide binding, anchoring and penetration

2023-08-31 | Preprint
DOI: 10.1101/2023.08.30.555525
Contributors: Justus C. Stephani; Luca Gerhards; Bishoy Khairalla; Ilia A. Solov’yov; Izabella Brand
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Modeling spin relaxation in complex radical systems using MolSpin

Journal of Computational Chemistry
2023-07-15 | Journal article
DOI: 10.1002/jcc.27120
Contributors: Luca Gerhards; Claus Nielsen; Daniel R. Kattnig; P. J. Hore; Ilia A. Solov'yov
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Theoretical investigation of CH-bond activation by photocatalytic excited SO2 and the effects of C-, N-, S-, and Se-doped TiO2

Physical Chemistry Chemical Physics
2022 | Journal article
DOI: 10.1039/D1CP04335H
Contributors: Luca Gerhards; Thorsten Klüner
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Effects of Dynamical Degrees of Freedom on Magnetic Compass Sensitivity: A Comparison of Plant and Avian Cryptochromes

Journal of the American Chemical Society
2022-12-21 | Journal article
DOI: 10.1021/jacs.2c06233
Contributors: Gesa Grüning; Siu Ying Wong; Luca Gerhards; Fabian Schuhmann; Daniel R. Kattnig; P. J. Hore; Ilia A. Solov’yov
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Studying folding $$\leftrightarrow $$ unfolding dynamics of solvated alanine polypeptides using molecular dynamics

The European Physical Journal D
2022-08 | Journal article
DOI: 10.1140/epjd/s10053-022-00475-7
Contributors: Jonathan Hungerland; Anders Frederiksen; Luca Gerhards; Ilia A. Solov’yov
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The same, but different, but still the same: structural and dynamical differences of neutrophil elastase and cathepsin G

The European Physical Journal D
2022-07 | Journal article
DOI: 10.1140/epjd/s10053-022-00452-0
Contributors: Fabian Schuhmann; Xiangyin Tan; Luca Gerhards; Heloisa N. Bordallo; Ilia A. Solov’yov
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Across atoms to crossing continents: application of similarity measures to biological location data

2022-06-22 | Preprint
DOI: 10.1101/2022.06.20.496870
Contributors: Fabian Schuhmann; Leonie Ryvkin; James D. McLaren; Luca Gerhards; Ilia A. Solov’yov
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Quantum Chemical Investigation of Photocatalytical Sulfoxidation of Hydrocarbons on TiO2

The Journal of Physical Chemistry C
2021-06-24 | Journal article
DOI: 10.1021/acs.jpcc.1c03377
Contributors: Luca Gerhards; Thorsten Klüner
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Multidentate Interaction of Methylamine with Rutile TiO2 (110)

The Journal of Physical Chemistry C
2021-06-10 | Journal article
DOI: 10.1021/acs.jpcc.1c02166
Contributors: Lars Mohrhusen; Luca Gerhards; Daniel Hirsch; Thorsten Klüner; Katharina Al-Shamery
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Electronic Transitions in Different Redox States of Trinuclear 5,6,11,12,17,18‐Hexaazatrinaphthylene‐Bridged Titanium Complexes: Spectroelectrochemistry and Quantum Chemistry

ChemPhysChem
2020-11-17 | Journal article
DOI: 10.1002/cphc.202000891
Contributors: Aleksandra Markovic; Luca Gerhards; Pia Sander; Carsten Dosche; Thorsten Klüner; Rüdiger Beckhaus; Gunther Wittstock
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Electronic Transitions in Different Redox States of Trinuclear 5,6,11,12,17,18‐Hexaazatrinaphthylene‐Bridged Titanium Complexes: Spectroelectrochemistry and Quantum Chemistry

ChemPhysChem
2020-11-17 | Journal article
DOI: 10.1002/cphc.202000547
Contributors: Aleksandra Markovic; Luca Gerhards; Pia Sander; Carsten Dosche; Thorsten Klüner; Rüdiger Beckhaus; Gunther Wittstock
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Peer review (3 reviews for 3 publications/grants)

Review activity for Computational and Structural Biotechnology Journal (1)
Review activity for Journal of the American Chemical Society. (1)
Review activity for The journal of physical chemistry. (1)
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