Publications

[7] RadicalPy: A Tool for Spin Dynamics Simulations

Published in Journal of Chemical Theory and Computation, 2024

In recent times, the radical pair mechanism has gained popularity with non-specialists through its proposed involvement in biological magnetoreception and quantum biology. Furthermore, the lack of reproducibility in the effects of the magnetic field on radical pairs in biological reactions calls for a standardised method to simulate experimental results. We aim ambitiously that RadicalPy will be a standard for the community to use and develop. Our aim is to democratise spin dynamics simulations for the experimentalist, by developing an intuitive, object-oriented, open-source framework in the Python programming language. We hope that this versatile framework provides the means for students and researchers to perform correct and complex radical pair dynamics simulations with relative ease, making it ideal as a teaching or learning tool for creating quick simulations on the fly.

Recommended citation: Lewis M. Antill and Emil Vatai (2024). "RadicalPy: A Tool for Spin Dynamics Simulations" Journal of Chemical Theory and Computation, 20, 21, 9488-9499. https://doi.org/10.1021/acs.jctc.4c00887

[6] Dimerization of European robin cryptochrome 4a

Published in The Journal of Physical Chemistry B, 2023

To learn more about ErCry4a dimerization and its possible role in magnetoreception, we have explored a variety of candidate structures, including covalently and non-covalently linked forms of the full-length and truncated protein, using a combination of experimental and computational methods to identify potential ErCry4a dimers. Native mass spectrometry (MS), mass photometry (MP), and gel electrophoresis of wild-type (WT) and mutant proteins were used to establish the presence and nature of the dimers, while chemical cross-linking followed by MS (XL-MS) provided information about the relative orientation of the monomer units. A combination of molecular docking and molecular dynamics (MD) techniques provided model structures for comparison with the experimental data.

Recommended citation: Maja Hanic, Lewis M. Antill, Angela S. Gehrckens, Jessica Schmidt, Katharina Görtemaker, Rabea Bartölke, Tarick J. El-Baba, Jingjing Xu, Karl-Wilhelm Koch, Henrik Mouritsen, Justin L. P. Benesch, Peter J. Hore, and Ilia A. Solovyov (2023). "Dimerization of European robin cryptochrome 4a" The Journal of Physical Chemistry B, 127, 28, 6251-6264. https://doi.org/10.1021/acs.jpcb.3c01305

[5] Photoinduced flavin-tryptophan electron transfer across vesicle membranes generates magnetic field sensitive radical pairs

Published in Molecular Physics, 2018

We demonstrate that riboflavin tetrabutyrate is embedded in the vesicle bilayer and can undergo electron transfer with tryptophan molecules in either the inner water pool or the bulk solution. Remarkably, flavin mononucleotide encapsulated in the inner water pool can undergo electron transfer across the vesicle bilayer to generate a magnetically sensitive radical pair with tryptophan molecules located in the bulk solution.

Recommended citation: Lewis M. Antill, Shin-ya Takizawa, Shigeru Murata, and Jonathan R. Woodward (2018). "Photoinduced flavin-tryptophan electron transfer across vesicle membranes generates magnetic field sensitive radical pairs" Molecular Physics, 117, 19, 2594-2603. https://doi.org/10.1080/00268976.2018.1524525

[4] Flavin Adenine Dinucleotide Photochemistry Is Magnetic Field Sensitive at Physiological pH

Published in The Journal of Physical Chemistry Letters, 2018

We present time-resolved optical absorption and magnetic field effect data on the photochemistry following blue light excitation of flavin adenine dinucleotide (FAD) in aqueous solution in the pH range 2.3 to 8.0.

Recommended citation: Lewis M. Antill and Jonathan R. Woodward (2018). "Flavin Adenine Dinucleotide Photochemistry Is Magnetic Field Sensitive at Physiological pH." The Journal of Physical Chemistry Letters, 9, 10, 2691-2696. https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.8b01088

[3] Time-resolved optical absorption microspectroscopy of magnetic field sensitive flavin photochemistry

Published in Review of Scientific Instruments, 2018

In this work, we discuss a two- and three-colour confocal pump-probe microscopic approach.

Recommended citation: Lewis M. Antill, Joshua P. Beardmore, and Jonathan R. Woodward (2018). "Time-resolved optical absorption microspectroscopy of magnetic field sensitive flavin photochemistry." Review of Scientific Instruments, 89, 023707. https://doi.org/10.1063/1.5011693

[2] Optical Absorption and Magnetic Field Effect Based Imaging of Transient Radicals

Published in Angewandte Chemie International Edition, 2015

Imaging radicals: Direct spatial imaging of photochemically generated transient radicals with high sensitivity and sub-micrometer resolution is demonstrated for the photoexcited electron transfer reaction of flavin adenine dinucleotide along with selective imaging of magnetic field sensitive spin-correlated radical pairs. A low field effect on this photoreaction is clearly resolved with important implications for biological magnetoreception.

Recommended citation: Joshua P. Beardmore, Lewis M. Antill, and Jonathan R. Woodward, (2015). "Optical Absorption and Magnetic Field Effect Based Imaging of Transient Radicals." Angewandte Chemie International Edition, 54, 8494-8497. https://doi.org/10.1002/anie.201502591

[1] Ionic liquid crystals derived from guanidinium salts: induction of columnar mesophases by bending of the cationic core

Published in Liquid Crystals, 2014

Investigating the influence of meta-substitution of the cation on the mesomorphic properties of ionic liquid crystals.

Recommended citation: Lewis M. Antill, Manuel M. Neidhardt, Jochen Kirres, Stuart Beardsworth, Markus Mansueto, Angelika Baro, and Sabine Laschat. (2014). "Ionic liquid crystals derived from guanidinium salts: induction of columnar mesophases by bending of the cationic core." Liquid Crystals, 41 (7), 976-985. https://doi.org/10.1080/02678292.2014.896052

Lewis M Antill