Robert Kaptein Festschrift
Robert Kaptein Festschrift
Editor(s): Rolf Boelens, Konstantin Ivanov, and Jörg Matysik

This special issue is dedicated to the 80th birthday of our esteemed colleague, Prof. Robert Kaptein, famous for his contributions to CIDNP, spin chemistry, and biomolecular NMR. In his PhD research Prof. Kaptein laid the theoretical framework for CIDNP and formulated the famous Kaptein rules, which describe the signs of the CIDNP signals. This development formed the basis for CIDNP as an efficient hyperpolarization method, providing unique information about short-lived radicals and radical pairs and leading to significant insight into the mechanisms of radical reactions. These developments laid the basis for an entire new field of science nowadays called spin chemistry. Later Prof. Kaptein developed laser photo-CIDNP as a selective and sensitive surface probe for studies of proteins and protein interactions in solution. His interest in spin hyperpolarization has not been limited to CIDNP: recently he also made valuable contributions in understanding the spin dynamics underlying PHIP/SABRE-derived polarization.

Prof. Kaptein has made prominent contributions as well to the computational and experimental methodology of biomolecular NMR and to the structure and dynamics of gene regulatory proteins and protein-DNA complexes. His laboratory developed among others non-selective homonuclear 3D NMR, restrained molecular dynamics, and methods for relaxation matrix calculations and protein structure validation. The structure of the Lac headpiece in 1985 was one of the first protein structures solved by NMR. This was followed by studies on the structure and dynamics of other gene regulatory proteins and protein-DNA complexes. Examples were the glucocorticoid receptor, the Arc repressor, and the POU domain of the Oct1 transcription factor. Central throughout his research have been the studies on the DNA complexes of the Lac repressor that not only deepened our understanding of protein-DNA recognition, but that also gave a molecular model for protein sliding along the DNA. These studies have been key in establishing NMR as a key method for studies on the structure and dynamics of proteins and protein complexes and an important stimulus in developing high-field NMR instrumentation and establishing national and international research infrastructures.

Prof. Robert Kaptein is an active member of the European NMR family. He established a world-class biomolecular NMR lab in Utrecht. Over many years, Prof. Kaptein has been and still is associate editor of the Journal of Biomolecular NMR. He also initiated the EMBO course for multidimensional NMR in structural biology and organized it for many years. For several years, he has been the Director of the Bijvoet Center for Biomolecular Research and Secretary General of the Royal Dutch Academy of Sciences (KNAW).

In this special issue, we find contributions from many colleagues who have worked with Prof. Robert Kaptein over these years. The contributions show current research in the topics to which Robert Kaptein has enormously contributed and present examples where these topics are still the focus of intense research.

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17 Jun 2021
Introduction to a special issue of Magnetic Resonance in honour of Robert Kaptein at the occasion of his 80th birthday
Rolf Boelens, Konstantin Ivanov, and Jörg Matysik
Magn. Reson., 2, 465–474,,, 2021
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04 Jun 2021
Structural polymorphism and substrate promiscuity of a ribosome-associated molecular chaperone
Chih-Ting Huang, Yei-Chen Lai, Szu-Yun Chen, Meng-Ru Ho, Yun-Wei Chiang, and Shang-Te Danny Hsu
Magn. Reson., 2, 375–386,,, 2021
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02 Jun 2021
Small-molecule inhibitors of the PDZ domain of Dishevelled proteins interrupt Wnt signalling
Nestor Kamdem, Yvette Roske, Dmytro Kovalskyy, Maxim O. Platonov, Oleksii Balinskyi, Annika Kreuchwig, Jörn Saupe, Liang Fang, Anne Diehl, Peter Schmieder, Gerd Krause, Jörg Rademann, Udo Heinemann, Walter Birchmeier, and Hartmut Oschkinat
Magn. Reson., 2, 355–374,,, 2021
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19 May 2021
Determination of hydrogen exchange and relaxation parameters in PHIP complexes at micromolar concentrations
Lisanne Sellies, Ruud L. E. G. Aspers, and Marco Tessari
Magn. Reson., 2, 331–340,,, 2021
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12 May 2021
Exploration of the close chemical space of tryptophan and tyrosine reveals importance of hydrophobicity in CW-photo-CIDNP performances
Felix Torres, Alois Renn, and Roland Riek
Magn. Reson., 2, 321–329,,, 2021
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11 May 2021
Real-time nuclear magnetic resonance spectroscopy in the study of biomolecular kinetics and dynamics
György Pintér, Katharina F. Hohmann, J. Tassilo Grün, Julia Wirmer-Bartoschek, Clemens Glaubitz, Boris Fürtig, and Harald Schwalbe
Magn. Reson., 2, 291–320,,, 2021
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07 May 2021
Non-classical disproportionation revealed by photo-chemically induced dynamic nuclear polarization NMR
Jakob Wörner, Jing Chen, Adelbert Bacher, and Stefan Weber
Magn. Reson., 2, 281–290,,, 2021
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27 Apr 2021
Competing transfer pathways in direct and indirect dynamic nuclear polarization magic anglespinning nuclear magnetic resonance experiments on HIV-1 capsid assemblies: implications for sensitivity and resolution
Ivan V. Sergeyev, Caitlin M. Quinn, Jochem Struppe, Angela M. Gronenborn, and Tatyana Polenova
Magn. Reson., 2, 239–249,,, 2021
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26 Apr 2021
The long-standing relationship between paramagnetic NMR and iron–sulfur proteins: the mitoNEET example. An old method for new stories or the other way around?
Francesca Camponeschi, Angelo Gallo, Mario Piccioli, and Lucia Banci
Magn. Reson., 2, 203–221,,, 2021
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26 Apr 2021
Conformational features and ionization states of Lys side chains in a protein studied using the stereo-array isotope labeling (SAIL) method
Mitsuhiro Takeda, Yohei Miyanoiri, Tsutomu Terauchi, and Masatsune Kainosho
Magn. Reson., 2, 223–237,,, 2021
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21 Apr 2021
Characterization of nucleosome sediments for protein interaction studies by solid-state NMR spectroscopy
Ulric B. le Paige, ShengQi Xiang, Marco M. R. M. Hendrix, Yi Zhang, Gert E. Folkers, Markus Weingarth, Alexandre M. J. J. Bonvin, Tatiana G. Kutateladze, Ilja K. Voets, Marc Baldus, and Hugo van Ingen
Magn. Reson., 2, 187–202,,, 2021
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16 Apr 2021
Approximate representations of shaped pulses using the homotopy analysis method
Timothy Crawley and Arthur G. Palmer III
Magn. Reson., 2, 175–186,,, 2021
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13 Apr 2021
Exchange interaction in short-lived flavine adenine dinucleotide biradical in aqueous solution revisited by CIDNP (chemically induced dynamic nuclear polarization) and nuclear magnetic relaxation dispersion
Ivan V. Zhukov, Alexey S. Kiryutin, Mikhail S. Panov, Natalya N. Fishman, Olga B. Morozova, Nikita N. Lukzen, Konstantin L. Ivanov, Hans-Martin Vieth, Renad Z. Sagdeev, and Alexandra V. Yurkovskaya
Magn. Reson., 2, 139–148,,, 2021
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13 Apr 2021
Four-dimensional NOE-NOE spectroscopy of SARS-CoV-2 Main Protease to facilitate resonance assignment and structural analysis
Angus J. Robertson, Jinfa Ying, and Ad Bax
Magn. Reson., 2, 129–138,,, 2021
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08 Apr 2021
Extending the applicability of P3D for structure determination of small molecules
Alain Ibáñez de Opakua and Markus Zweckstetter
Magn. Reson., 2, 105–116,,, 2021
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08 Apr 2021
Pd-based bimetallic catalysts for parahydrogen-induced polarization in heterogeneous hydrogenations
Dudari B. Burueva, Aleksandr Y. Stakheev, and Igor V. Koptyug
Magn. Reson., 2, 93–103,,, 2021
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06 Apr 2021
Simple rules for resolved level-crossing spectra in magnetic field effects on reaction yields
Dmitri V. Stass, Victor A. Bagryansky, and Yuri N. Molin
Magn. Reson., 2, 77–91,,, 2021
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10 Mar 2021
Fragile protein folds: sequence and environmental factors affecting the equilibrium of two interconverting, stably folded protein conformations
Xingjian Xu, Igor Dikiy, Matthew R. Evans, Leandro P. Marcelino, and Kevin H. Gardner
Magn. Reson., 2, 63–76,,, 2021
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29 Jan 2021
Towards resolving the complex paramagnetic nuclear magnetic resonance (NMR) spectrum of small laccase: assignments of resonances to residue-specific nuclei
Rubin Dasgupta, Karthick B. S. S. Gupta, Huub J. M. de Groot, and Marcellus Ubbink
Magn. Reson., 2, 15–23,,, 2021
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29 Jan 2021
Revisiting paramagnetic relaxation enhancements in slowly rotating systems: how long is the long range?
Giovanni Bellomo, Enrico Ravera, Vito Calderone, Mauro Botta, Marco Fragai, Giacomo Parigi, and Claudio Luchinat
Magn. Reson., 2, 25–31,,, 2021
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06 Jan 2021
Phosphoserine for the generation of lanthanide-binding sites on proteins for paramagnetic nuclear magnetic resonance spectroscopy
Sreelakshmi Mekkattu Tharayil, Mithun Chamikara Mahawaththa, Choy-Theng Loh, Ibidolapo Adekoya, and Gottfried Otting
Magn. Reson., 2, 1–13,,, 2021
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23 Dec 2020
Representation of population exchange at level anti-crossings
Bogdan A. Rodin and Konstantin L. Ivanov
Magn. Reson., 1, 347–365,,, 2020
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18 Nov 2020
Increased flow rate of hyperpolarized aqueous solution for dynamic nuclear polarization-enhanced magnetic resonance imaging achieved by an open Fabry–Pérot type microwave resonator
Alexey Fedotov, Ilya Kurakin, Sebastian Fischer, Thomas Vogl, Thomas F. Prisner, and Vasyl Denysenkov
Magn. Reson., 1, 275–284,,, 2020
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13 Nov 2020
Analysis of the electronic structure of the primary electron donor of photosystem I of Spirodela oligorrhiza by photochemically induced dynamic nuclear polarization (photo-CIDNP) solid-state nuclear magnetic resonance (NMR)
Geertje J. Janssen, Patrick Eschenbach, Patrick Kurle, Bela E. Bode, Johannes Neugebauer, Huub J. M. de Groot, Jörg Matysik, and Alia Alia
Magn. Reson., 1, 261–274,,, 2020
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25 Oct 2021
Anomalous amide proton chemical shifts as signatures of hydrogen bonding to aromatic sidechains
Kumaran Baskaran, Colin W. Wilburn, Jonathan R. Wedell, Leonardus M. I. Koharudin, Eldon L. Ulrich, Adam D. Schuyler, Hamid R. Eghbalnia, Angela M. Gronenborn, and Jeffrey C. Hoch
Magn. Reson., 2, 765–775,,, 2021
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13 Aug 2021
High-affinity tamoxifen analogues retain extensive positional disorder when bound to calmodulin
Lilia Milanesi, Clare R. Trevitt, Brian Whitehead, Andrea M. Hounslow, Salvador Tomas, Laszlo L. P. Hosszu, Christopher A. Hunter, and Jonathan P. Waltho
Magn. Reson., 2, 629–642,,, 2021
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