Understanding flavin electronic structure and spectra

Kar, Rajiv K.; Miller, Anne‐Frances; Mroginski, Maria‐Andrea

doi:10.1002/wcms.1541

Understanding flavin electronic structure and spectra

Journal Article · Tue May 11 00:00:00 EDT 2021 · Wiley Interdisciplinary Reviews: Computational Molecular Science

DOI:https://doi.org/10.1002/wcms.1541· OSTI ID:1854292

^[1]; ^[2]; ^[1]

Faculty II‐Mathematics and Natural Sciences Technische Universität Berlin Berlin Germany
Faculty II‐Mathematics and Natural Sciences Technische Universität Berlin Berlin Germany, Department of Chemistry University of Kentucky Lexington Kentucky USA

Abstract

Flavins have emerged as central to electron bifurcation, signaling, and countless enzymatic reactions. In bifurcation, two electrons acquired as a pair are separated in coupled transfers wherein the energy of both is concentrated on one of the two. This enables organisms to drive demanding reactions based on abundant low‐grade chemical fuel. To enable incorporation of this and other flavin capabilities into designed materials and devices, it is essential to understand fundamental principles of flavin electronic structure that make flavins so reactive and tunable by interactions with protein. Emerging computational tools can now replicate spectra of flavins and are gaining capacity to explain reactivity at atomistic resolution, based on electronic structures. Such fundamental understanding can moreover be transferrable to other chemical systems. A variety of computational innovations have been critical in reproducing experimental properties of flavins including their electronic spectra, vibrational signatures, and nuclear magnetic resonance (NMR) chemical shifts. A computational toolbox for understanding flavin reactivity moreover must be able to treat all five oxidation and protonation states, in addition to excited states that participate in flavoprotein's light‐driven reactions. Therefore, we compare emerging hybrid strategies and their successes in replicating effects of hydrogen bonding, the surrounding dielectric, and local electrostatics. These contribute to the protein's ability to modulate flavin reactivity, so we conclude with a survey of methods for incorporating the effects of the protein residues explicitly, as well as local dynamics. Computation is poised to elucidate the factors that affect a bound flavin's ability to mediate stunningly diverse reactions, and make life possible.

This article is categorized under:

Structure and Mechanism > Computational Biochemistry and Biophysics

Electronic Structure Theory > Combined QM/MM Methods

Theoretical and Physical Chemistry > Spectroscopy

View Journal Article

Sponsoring Organization:: USDOE

Grant/Contract Number:: NONE; SC0021283

OSTI ID:: 1854292

Alternate ID(s):: OSTI ID: 1854298
OSTI ID: 1784511

Journal Information:: Wiley Interdisciplinary Reviews: Computational Molecular Science, Journal Name: Wiley Interdisciplinary Reviews: Computational Molecular Science Journal Issue: 2 Vol. 12; ISSN 1759-0876

Publisher:: Wiley Blackwell (John Wiley & Sons)Copyright Statement

Country of Publication:: United States

Language:: English

References (171)

Electronic properties of flavins: Implications on the reactivity and absorption properties of flavoproteins Wouters, Johan; Durant, Fran�ois; Champagne, Beno�t International Journal of Quantum Chemistry, Vol. 64, Issue 6 https://doi.org/10.1002/(SICI)1097-461X(1997)64:6<721::AID-QUA9>3.0.CO;2-Y	journal	January 1997
How well does a restrained electrostatic potential (RESP) model perform in calculating conformational energies of organic and biological molecules? Wang, Junmei; Cieplak, Piotr; Kollman, Peter A. Journal of Computational Chemistry, Vol. 21, Issue 12 https://doi.org/10.1002/1096-987X(200009)21:12<1049::AID-JCC3>3.0.CO;2-F	journal	January 2000
Molecular basis of the flavin-based electron-bifurcating caffeyl-CoA reductase reaction Demmer, Julius K.; Bertsch, Johannes; Öppinger, Christian FEBS Letters, Vol. 592, Issue 3 https://doi.org/10.1002/1873-3468.12971	journal	February 2018
QM/MM Methods for Biomolecular Systems Senn, Hans Martin; Thiel, Walter Angewandte Chemie International Edition, Vol. 48, Issue 7 https://doi.org/10.1002/anie.200802019	journal	January 2009
Tracking Flavin Conformations in Protein Crystal Structures with Raman Spectroscopy and QM/MM Calculations Røhr, Åsmund Kjendseth; Hersleth, Hans-Petter; Andersson, K. Kristoffer Angewandte Chemie International Edition, Vol. 49, Issue 13 https://doi.org/10.1002/anie.200907143	journal	February 2010
Redox Cofactor from Biological Energy Transduction as Molecularly Tunable Energy-Storage Compound Lee, Minah; Hong, Jihyun; Seo, Dong-Hwa Angewandte Chemie International Edition, Vol. 52, Issue 32 https://doi.org/10.1002/anie.201301850	journal	June 2013
Quantum Mechanics/Molecular Mechanics Study on the Photoreactions of Dark- and Light-Adapted States of a Blue-Light YtvA LOV Photoreceptor Chang, Xue-Ping; Gao, Yuan-Jun; Fang, Wei-Hai Angewandte Chemie International Edition, Vol. 56, Issue 32 https://doi.org/10.1002/anie.201703487	journal	July 2017
Redox bifurcations: Mechanisms and importance to life now, and at its origin: A widespread means of energy conversion in biology unfolds… Nitschke, Wolfgang; Russell, Michael J. BioEssays, Vol. 34, Issue 2 https://doi.org/10.1002/bies.201100134	journal	November 2011
Über eine neue Klasse von Naturfarbstoffen (Vorläufige Mitteilung). Kuhn, Richard; György, Paul; Wagner-Jauregg, Theodor Berichte der deutschen chemischen Gesellschaft (A and B Series), Vol. 66, Issue 2 https://doi.org/10.1002/cber.19330660244	journal	February 1933
Fluorescence Properties of Flavin Semiquinone Radicals in Nitronate Monooxygenase Su, Dan; Kabir, Mohammad Pabel; Orozco‐Gonzalez, Yoelvis ChemBioChem, Vol. 20, Issue 13 https://doi.org/10.1002/cbic.201900016	journal	May 2019
Coexistence of Different Electron-Transfer Mechanisms in the DNA Repair Process by Photolyase Lee, Wook; Kodali, Goutham; Stanley, Robert J. Chemistry - A European Journal, Vol. 22, Issue 32 https://doi.org/10.1002/chem.201600656	journal	June 2016
Why the Flavin Adenine Dinucleotide (FAD) Cofactor Needs To Be Covalently Linked to Complex II of the Electron-Transport Chain for the Conversion of FADH ₂ into FAD Dourado, Daniel F. A. R.; Swart, Marcel; Carvalho, Alexandra T. P. Chemistry - A European Journal, Vol. 24, Issue 20 https://doi.org/10.1002/chem.201704622	journal	December 2017
Intrinsic Property of Flavin Mononucleotide Controls its Optical Spectra in Three Redox States Ai, Yue-jie; Tian, Guangjun; Liao, Rong-zhen ChemPhysChem, Vol. 12, Issue 16 https://doi.org/10.1002/cphc.201100663	journal	September 2011
Probing Protonation Sites of Isolated Flavins Using IR Spectroscopy: From Lumichrome to the Cofactor Flavin Mononucleotide Langer, Judith; Günther, Alan; Seidenbecher, Sophie ChemPhysChem, Vol. 15, Issue 12 https://doi.org/10.1002/cphc.201402146	journal	June 2014
Development and testing of a general amber force field Wang, Junmei; Wolf, Romain M.; Caldwell, James W. Journal of Computational Chemistry, Vol. 25, Issue 9 https://doi.org/10.1002/jcc.20035	journal	January 2004
A biomolecular force field based on the free enthalpy of hydration and solvation: The GROMOS force-field parameter sets 53A5 and 53A6 Oostenbrink, Chris; Villa, Alessandra; Mark, Alan E. Journal of Computational Chemistry, Vol. 25, Issue 13 https://doi.org/10.1002/jcc.20090	journal	January 2004
Theoretical study of the electronic spectra of oxidized and reduced states of lumiflavin and its derivative Choe, Yoong-Kee; Nagase, Shigeru; Nishimoto, Kichisuke Journal of Computational Chemistry, Vol. 28, Issue 4 https://doi.org/10.1002/jcc.20533	journal	March 2007
CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields Vanommeslaeghe, K.; Hatcher, E.; Acharya, C. Journal of Computational Chemistry https://doi.org/10.1002/jcc.21367	journal	January 2009
A Molecular Mechanics Model for Flavins Aleksandrov, Alexey Journal of Computational Chemistry, Vol. 40, Issue 32 https://doi.org/10.1002/jcc.26061	journal	August 2019
Raman spectrum of fully reduced flavin Zheng, Yuangang; Carey, Paul R.; Palfey, Bruce A. Journal of Raman Spectroscopy, Vol. 35, Issue 7 https://doi.org/10.1002/jrs.1218	journal	June 2004
High-resolution crystal structures reveal a mixture of conformers of the Gly61-Asp62 peptide bond in an oxidized flavodoxin from Bacillus cereus: Glycine Peptide Flip in an Oxidized Flavodoxin Gudim, Ingvild; Lofstad, Marie; van Beek, Wouter Protein Science, Vol. 27, Issue 8 https://doi.org/10.1002/pro.3436	journal	August 2018
Simple formulas for improved point-charge electrostatics in classical force fields and hybrid quantum mechanical/molecular mechanical embedding Cisneros, G. A.; Tholander, S. Na-Im; Parisel, O. International Journal of Quantum Chemistry, Vol. 108, Issue 11 https://doi.org/10.1002/qua.21675	journal	January 2008
Multiscale electrostatic embedding simulations for modeling structure and dynamics of molecules in solution: A tutorial review Dohn, Asmus O. International Journal of Quantum Chemistry, Vol. 120, Issue 21 https://doi.org/10.1002/qua.26343	journal	July 2020
Atomic orbital basis sets: Atomic orbital basis sets Jensen, Frank Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 3, Issue 3 https://doi.org/10.1002/wcms.1123	journal	October 2012
Challenges in large scale quantum mechanical calculations: Challenges in large scale quantum mechanical calculations Ratcliff, Laura E.; Mohr, Stephan; Huhs, Georg Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 7, Issue 1 https://doi.org/10.1002/wcms.1290	journal	November 2016
DNA Repair Mechanism by Photolyase: Electron Transfer Path from the Photolyase Catalytic Cofactor FADH−to DNA Thymine Dimer Medvedev, Dmitry; Stuchebrukhov, Alexei A. Journal of Theoretical Biology, Vol. 210, Issue 2 https://doi.org/10.1006/jtbi.2001.2291	journal	May 2001
Theoretical study on the lowest-frequency mode of the flavin ring Nakai, Sachiko; Yoneda, Fumio; Yamabe, Tokio Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 103, Issue 2 https://doi.org/10.1007/s002140050521	journal	December 1999
Understanding the mechanism of H2S oxidation by flavin-dependent sulfide oxidases: a DFT/IEF-PCM study Bonanata, Jenner; Coitiño, E. Laura Journal of Molecular Modeling, Vol. 25, Issue 10 https://doi.org/10.1007/s00894-019-4197-y	journal	September 2019
Force Fields for Protein Simulations Ponder, Jay W.; Case, David A. Protein Simulations https://doi.org/10.1016/S0065-3233(03)66002-X	book	January 2003
The FAD Binding Sites of Human Monoamine Oxidases A and B Edmondson, D. NeuroToxicology, Vol. 25, Issue 1-2 https://doi.org/10.1016/S0161-813X(03)00114-1	journal	January 2004
Flavin reduction potential tuning by substitution and bending Walsh, Joseph D.; Miller, Anne-Frances Journal of Molecular Structure: THEOCHEM, Vol. 623, Issue 1-3 https://doi.org/10.1016/S0166-1280(02)00719-4	journal	April 2003
pH dependence of the absorption and emission behaviour of riboflavin in aqueous solution Drössler, P.; Holzer, W.; Penzkofer, A. Chemical Physics, Vol. 282, Issue 3 https://doi.org/10.1016/S0301-0104(02)00731-0	journal	September 2002
Flavoenzymes: diverse catalysts with recurrent features Fraaije, Marco W.; Mattevi, Andrea Trends in Biochemical Sciences, Vol. 25, Issue 3 https://doi.org/10.1016/S0968-0004(99)01533-9	journal	March 2000
Spectral deconvolution of redox species in the crotonyl-CoA-dependent NADH:ferredoxin oxidoreductase from Megasphaera elsdenii. A flavin-dependent bifurcating enzyme Vigil, Wayne; Niks, Dimitri; Franz-Badur, Sophie Archives of Biochemistry and Biophysics, Vol. 701 https://doi.org/10.1016/j.abb.2021.108793	journal	April 2021
Understanding the FMN cofactor chemistry within the Anabaena Flavodoxin environment Lans, Isaias; Frago, Susana; Medina, Milagros Biochimica et Biophysica Acta (BBA) - Bioenergetics, Vol. 1817, Issue 12 https://doi.org/10.1016/j.bbabio.2012.08.008	journal	December 2012
Photogeneration and reactivity of flavin anionic semiquinone in a bifurcating electron transfer flavoprotein Duan, H. Diessel; Khan, Sharique A.; Miller, Anne-Frances Biochimica et Biophysica Acta (BBA) - Bioenergetics, Vol. 1862, Issue 7 https://doi.org/10.1016/j.bbabio.2021.148415	journal	July 2021
Primary Reactions of the LOV2 Domain of Phototropin Studied with Ultrafast Mid-Infrared Spectroscopy and Quantum Chemistry Alexandre, Maxime T. A.; Domratcheva, Tatiana; Bonetti, Cosimo Biophysical Journal, Vol. 97, Issue 1 https://doi.org/10.1016/j.bpj.2009.01.066	journal	July 2009
Molecular Insights into Variable Electron Transfer in Amphibian Cryptochrome Sjulstok, Emil; Lüdemann, Gesa; Kubař, Tomáš Biophysical Journal, Vol. 114, Issue 11 https://doi.org/10.1016/j.bpj.2018.04.014	journal	June 2018
Flavoenzymes Joosten, Vivi; van Berkel, Willem JH Current Opinion in Chemical Biology, Vol. 11, Issue 2 https://doi.org/10.1016/j.cbpa.2007.01.010	journal	April 2007
Electron bifurcation Peters, John W.; Miller, Anne-Frances; Jones, Anne K. Current Opinion in Chemical Biology, Vol. 31 https://doi.org/10.1016/j.cbpa.2016.03.007	journal	April 2016
Short range photoinduced electron transfer in proteins: QM-MM simulations of tryptophan and flavin fluorescence quenching in proteins Callis, Patrik R.; Liu, Tiqing Chemical Physics, Vol. 326, Issue 1 https://doi.org/10.1016/j.chemphys.2006.01.039	journal	July 2006
Photo-dynamics of roseoflavin and riboflavin in aqueous and organic solvents Zirak, P.; Penzkofer, A.; Mathes, T. Chemical Physics, Vol. 358, Issue 1-2 https://doi.org/10.1016/j.chemphys.2008.12.026	journal	March 2009
Optical properties of flavin mononucleotide: A QM/MM study of protein environment effects Cannuccia, Elena; Pulci, Olivia; Sole, Rodolfo Del Chemical Physics, Vol. 389, Issue 1-3 https://doi.org/10.1016/j.chemphys.2011.07.020	journal	November 2011
Physical quantity of residue electrostatic energy in flavin mononucleotide binding protein dimer Nunthaboot, Nadtanet; Nueangaudom, Arthit; Lugsanangarm, Kiattisak Computational Biology and Chemistry, Vol. 72 https://doi.org/10.1016/j.compbiolchem.2018.01.001	journal	February 2018
Theoretical modeling of the absorption spectrum of aqueous riboflavin Zanetti-Polzi, Laura; Aschi, Massimiliano; Daidone, Isabella Chemical Physics Letters, Vol. 669 https://doi.org/10.1016/j.cplett.2016.12.022	journal	February 2017
SAC-CI theoretical study on the excited states of lumiflavin: Structure, excitation spectrum, and solvation effect Hasegawa, Jun-ya; Bureekaew, Sareeya; Nakatsuji, Hiroshi Journal of Photochemistry and Photobiology A: Chemistry, Vol. 189, Issue 2-3 https://doi.org/10.1016/j.jphotochem.2007.01.033	journal	June 2007
Exciting flavins: Absorption spectra and spin–orbit coupling in light–oxygen–voltage (LOV) domains Zenichowski, Karl; Gothe, Marcel; Saalfrank, Peter Journal of Photochemistry and Photobiology A: Chemistry, Vol. 190, Issue 2-3 https://doi.org/10.1016/j.jphotochem.2007.02.007	journal	August 2007
The photophysics of flavins: What makes the difference between gas phase and aqueous solution? Salzmann, Susanne; Tatchen, Jörg; Marian, Christel M. Journal of Photochemistry and Photobiology A: Chemistry, Vol. 198, Issue 2-3 https://doi.org/10.1016/j.jphotochem.2008.03.015	journal	August 2008
Impact of the redox state of flavin chromophores on the UV–vis spectra, redox and acidity constants and electron affinities Mondal, Padmabati; Schwinn, Karno; Huix-Rotllant, Miquel Journal of Photochemistry and Photobiology A: Chemistry, Vol. 387 https://doi.org/10.1016/j.jphotochem.2019.112164	journal	January 2020
Molecular Dynamics Simulation for All Hollingsworth, Scott A.; Dror, Ron O. Neuron, Vol. 99, Issue 6 https://doi.org/10.1016/j.neuron.2018.08.011	journal	September 2018
Searching for a photocycle of the cryptochrome photoreceptors Liu, Bin; Liu, Hongtao; Zhong, Dongping Current Opinion in Plant Biology, Vol. 13, Issue 5 https://doi.org/10.1016/j.pbi.2010.09.005	journal	October 2010
Photolyases and cryptochromes: common mechanisms of DNA repair and light-driven signaling? Essen, L. Current Opinion in Structural Biology, Vol. 16, Issue 1 https://doi.org/10.1016/j.sbi.2006.01.004	journal	February 2006
To be or not to be an oxidase: challenging the oxygen reactivity of flavoenzymes Mattevi, Andrea Trends in Biochemical Sciences, Vol. 31, Issue 5 https://doi.org/10.1016/j.tibs.2006.03.003	journal	May 2006
Hydrogen Bonding Environment of the N3–H Group of Flavin Mononucleotide in the Light Oxygen Voltage Domains of Phototropins Iwata, Tatsuya; Nozaki, Dai; Yamamoto, Atsushi Biochemistry, Vol. 56, Issue 24 https://doi.org/10.1021/acs.biochem.7b00057	journal	June 2017
The Electron Bifurcating FixABCX Protein Complex from Azotobacter vinelandii : Generation of Low-Potential Reducing Equivalents for Nitrogenase Catalysis Ledbetter, Rhesa N.; Garcia Costas, Amaya M.; Lubner, Carolyn E. Biochemistry, Vol. 56, Issue 32 https://doi.org/10.1021/acs.biochem.7b00389	journal	August 2017
Flavin-Based Electron Bifurcation, A New Mechanism of Biological Energy Coupling Buckel, Wolfgang; Thauer, Rudolf K. Chemical Reviews, Vol. 118, Issue 7 https://doi.org/10.1021/acs.chemrev.7b00707	journal	February 2018
Role of the Molecular Environment in Flavoprotein Color and Redox Tuning: QM Cluster versus QM/MM Modeling Udvarhelyi, Anikó; Olivucci, Massimo; Domratcheva, Tatiana Journal of Chemical Theory and Computation, Vol. 11, Issue 8 https://doi.org/10.1021/acs.jctc.5b00197	journal	July 2015
ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB Maier, James A.; Martinez, Carmenza; Kasavajhala, Koushik Journal of Chemical Theory and Computation, Vol. 11, Issue 8 https://doi.org/10.1021/acs.jctc.5b00255	journal	July 2015
Improved Peptide and Protein Torsional Energetics with the OPLS-AA Force Field Robertson, Michael J.; Tirado-Rives, Julian; Jorgensen, William L. Journal of Chemical Theory and Computation, Vol. 11, Issue 7 https://doi.org/10.1021/acs.jctc.5b00356	journal	June 2015
How Bond Length Alternation and Thermal Disorder Affect the Optical Excitation Energies of π-Conjugated Chains: A Combined Density Functional Theory and Molecular Dynamics Study Bois, Juliana; Körzdörfer, Thomas Journal of Chemical Theory and Computation, Vol. 12, Issue 4 https://doi.org/10.1021/acs.jctc.5b01070	journal	March 2016
The Delicate Balance of Static and Dynamic Electron Correlation Stein, Christopher J.; von Burg, Vera; Reiher, Markus Journal of Chemical Theory and Computation, Vol. 12, Issue 8 https://doi.org/10.1021/acs.jctc.6b00528	journal	July 2016
Efficient Analytic Second Derivative of Electrostatic Embedding QM/MM Energy: Normal Mode Analysis of Plant Cryptochrome Schwinn, Karno; Ferré, Nicolas; Huix-Rotllant, Miquel Journal of Chemical Theory and Computation, Vol. 16, Issue 6 https://doi.org/10.1021/acs.jctc.9b01145	journal	April 2020
Inter-Excited-State Phosphorescence in the Four-Component Relativistic Kohn–Sham Approximation: A Case Study on Lumiflavin Falklöf, Olle; Durbeej, Bo; Norman, Patrick The Journal of Physical Chemistry A, Vol. 119, Issue 49 https://doi.org/10.1021/acs.jpca.5b08908	journal	November 2015
Excited-State Decay Pathways of Flavin Molecules in Five Redox Forms: The Role of Conical Intersections Ai, Yuejie; Zhao, Chaofeng; Xing, Jinlu The Journal of Physical Chemistry A, Vol. 122, Issue 40 https://doi.org/10.1021/acs.jpca.8b07582	journal	September 2018
Theoretical Characterization of the Flavin-Based Fluorescent Protein iLOV and its Q489K Mutant Khrenova, Maria G.; Nemukhin, Alexander V.; Domratcheva, Tatiana The Journal of Physical Chemistry B, Vol. 119, Issue 16 https://doi.org/10.1021/acs.jpcb.5b01299	journal	April 2015
Photophysics of the LOV-Based Fluorescent Protein Variant iLOV-Q489K Determined by Simulation and Experiment Davari, Mehdi D.; Kopka, Benita; Wingen, Marcus The Journal of Physical Chemistry B, Vol. 120, Issue 13 https://doi.org/10.1021/acs.jpcb.6b01512	journal	March 2016
Dual Photochemical Reaction Pathway in Flavin-Based Photoreceptor LOV Domain: A Combined Quantum-Mechanics/Molecular-Mechanics Investigation Nakagawa, Setsuko; Weingart, Oliver; Marian, Christel M. The Journal of Physical Chemistry B, Vol. 121, Issue 41 https://doi.org/10.1021/acs.jpcb.7b09207	journal	October 2017
Electron-Coupled Double Proton Transfer in the Slr1694 BLUF Photoreceptor: A Multireference Electronic Structure Study Sayfutyarova, Elvira R.; Goings, Joshua J.; Hammes-Schiffer, Sharon The Journal of Physical Chemistry B, Vol. 123, Issue 2 https://doi.org/10.1021/acs.jpcb.8b10973	journal	December 2018
Electrostatic Spectral Tuning Maps for Biological Chromophores Orozco-Gonzalez, Yoelvis; Kabir, Mohammad Pabel; Gozem, Samer The Journal of Physical Chemistry B, Vol. 123, Issue 23 https://doi.org/10.1021/acs.jpcb.9b00489	journal	March 2019
Microscopic Picture of the Solvent Reorganization During Electron Transfer to Flavin in Water Kılıç, Murat; Ensing, Bernd The Journal of Physical Chemistry B, Vol. 123, Issue 46 https://doi.org/10.1021/acs.jpcb.9b07250	journal	October 2019
Performance of Protein–Ligand Force Fields for the Flavodoxin–Flavin Mononucleotide System Robertson, Michael J.; Tirado-Rives, Julian; Jorgensen, William L. The Journal of Physical Chemistry Letters, Vol. 7, Issue 15 https://doi.org/10.1021/acs.jpclett.6b01229	journal	July 2016
Photoadduct Formation from the FMN Singlet Excited State in the LOV2 Domain of Chlamydomonas reinhardtii Phototropin Zhu, Jingyi; Mathes, Tilo; Hontani, Yusaku The Journal of Physical Chemistry Letters, Vol. 7, Issue 21 https://doi.org/10.1021/acs.jpclett.6b02075	journal	October 2016
Absorption Spectra of FAD Embedded in Cryptochromes Nielsen, Claus; Nørby, Morten S.; Kongsted, Jacob The Journal of Physical Chemistry Letters, Vol. 9, Issue 13 https://doi.org/10.1021/acs.jpclett.8b01528	journal	June 2018
Photochemical Mechanism of Light-Driven Fatty Acid Photodecarboxylase Heyes, Derren J.; Lakavath, Balaji; Hardman, Samantha J. O. ACS Catalysis, Vol. 10, Issue 12 https://doi.org/10.1021/acscatal.0c01684	journal	May 2020
Normal mode analysis of lumiflavin and interpretation of resonance Raman spectra of flavoproteins Bowman, W. David; Spiro, Thomas G. Biochemistry, Vol. 20, Issue 11 https://doi.org/10.1021/bi00514a051	journal	May 1981
Fluorescence and optical characteristics of reduced flavines and flavoproteins Ghisla, Sandro; Massey, Vincent; Lhoste, Jean-Marc Biochemistry, Vol. 13, Issue 3 https://doi.org/10.1021/bi00700a029	journal	January 1974
On the Existence of Spectrally Distinct Classes of Flavoprotein Semiquinones. A New Method for the Quantitative Production of Flavoprotein Semiquinones ^* Massey, Vincent; Palmer, Graham Biochemistry, Vol. 5, Issue 10 https://doi.org/10.1021/bi00874a016	journal	October 1966
Ultrafast Infrared Spectroscopy of an Isotope-Labeled Photoactivatable Flavoprotein Haigney, Allison; Lukacs, Andras; Zhao, Rui-Kun Biochemistry, Vol. 50, Issue 8 https://doi.org/10.1021/bi101589a	journal	March 2011
The Cumulative Electrostatic Effect of Aromatic Stacking Interactions and the Negative Electrostatic Environment of the Flavin Mononucleotide Binding Site Is a Major Determinant of the Reduction Potential for the Flavodoxin from Desulfovibrio vulgaris [Hildenborough] ^† Zhou, Zhimin; Swenson, Richard P. Biochemistry, Vol. 35, Issue 50 https://doi.org/10.1021/bi962124n	journal	January 1996
Control of Oxidation−Reduction Potentials in Flavodoxin from Clostridium beijerinckii : The Role of Conformation Changes ^† ^, ^‡ Ludwig, Martha L.; Pattridge, Katherine A.; Metzger, Anita L. Biochemistry, Vol. 36, Issue 6 https://doi.org/10.1021/bi962180o	journal	February 1997
The ONIOM Method and Its Applications Chung, Lung Wa; Sameera, W. M. C.; Ramozzi, Romain Chemical Reviews, Vol. 115, Issue 12 https://doi.org/10.1021/cr5004419	journal	April 2015
Mixed Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulations of Biological Systems in Ground and Electronically Excited States Brunk, Elizabeth; Rothlisberger, Ursula Chemical Reviews, Vol. 115, Issue 12 https://doi.org/10.1021/cr500628b	journal	April 2015
Quantum Mechanical Continuum Solvation Models Tomasi, Jacopo; Mennucci, Benedetta; Cammi, Roberto Chemical Reviews, Vol. 105, Issue 8 https://doi.org/10.1021/cr9904009	journal	August 2005
QM/MM Free-Energy Perturbation Compared to Thermodynamic Integration and Umbrella Sampling: Application to an Enzymatic Reaction Kästner, Johannes; Senn, Hans Martin; Thiel, Stephan Journal of Chemical Theory and Computation, Vol. 2, Issue 2 https://doi.org/10.1021/ct050252w	journal	January 2006
Analysis of the Primary Photocycle Reactions Occurring in the Light, Oxygen, and Voltage Blue-Light Receptor by Multiconfigurational Quantum-Chemical Methods Domratcheva, Tatiana; Fedorov, Roman; Schlichting, Ilme Journal of Chemical Theory and Computation, Vol. 2, Issue 6 https://doi.org/10.1021/ct0600114	journal	September 2006
Influence of Triplet Instabilities in TDDFT Peach, Michael J. G.; Williamson, Matthew J.; Tozer, David J. Journal of Chemical Theory and Computation, Vol. 7, Issue 11 https://doi.org/10.1021/ct200651r	journal	October 2011
Assessment of Franck–Condon Methods for Computing Vibrationally Broadened UV–vis Absorption Spectra of Flavin Derivatives: Riboflavin, Roseoflavin, and 5-Thioflavin Karasulu, Bora; Götze, Jan Philipp; Thiel, Walter Journal of Chemical Theory and Computation, Vol. 10, Issue 12 https://doi.org/10.1021/ct500830a	journal	November 2014
Segmented Contracted Basis Sets Optimized for Nuclear Magnetic Shielding Jensen, Frank Journal of Chemical Theory and Computation, Vol. 11, Issue 1 https://doi.org/10.1021/ct5009526	journal	December 2014
Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations Wolinski, Krzysztof; Hinton, James F.; Pulay, Peter Journal of the American Chemical Society, Vol. 112, Issue 23 https://doi.org/10.1021/ja00179a005	journal	November 1990
The Reaction of Triplet Flavin with Indole. A Study of the Cascade of Reactive Intermediates Using Density Functional Theory and Time Resolved Infrared Spectroscopy Martin, Christopher B.; Tsao, Meng-Lin; Hadad, Christopher M. Journal of the American Chemical Society, Vol. 124, Issue 24 https://doi.org/10.1021/ja0123711	journal	June 2002
The Photoinduced Triplet of Flavins and Its Protonation States Kowalczyk, Radoslaw M.; Schleicher, Erik; Bittl, Robert Journal of the American Chemical Society, Vol. 126, Issue 36 https://doi.org/10.1021/ja049554i	journal	September 2004
¹⁵ N Solid-State NMR Provides a Sensitive Probe of Oxidized Flavin Reactive Sites Koder,, Ronald L.; Walsh, Joseph D.; Pometun, Maxim S. Journal of the American Chemical Society, Vol. 128, Issue 47 https://doi.org/10.1021/ja0648817	journal	November 2006
Decrypting Cryptochrome: Revealing the Molecular Identity of the Photoactivation Reaction Solov’yov, Ilia A.; Domratcheva, Tatiana; Moughal Shahi, Abdul Rehaman Journal of the American Chemical Society, Vol. 134, Issue 43 https://doi.org/10.1021/ja3074819	journal	October 2012
Solvent Driving Force Ensures Fast Formation of a Persistent and Well-Separated Radical Pair in Plant Cryptochrome Lüdemann, Gesa; Solov’yov, Ilia A.; Kubař, Tomáš Journal of the American Chemical Society, Vol. 137, Issue 3 https://doi.org/10.1021/ja510550g	journal	January 2015
A Conclusive Mechanism of the Photoinduced Reaction Cascade in Blue Light Using Flavin Photoreceptors Sadeghian, Keyarash; Bocola, Marco; Schütz, Martin Journal of the American Chemical Society, Vol. 130, Issue 37 https://doi.org/10.1021/ja803726a	journal	September 2008
Ultrafast Dynamics of Flavins in Five Redox States Kao, Ya-Ting; Saxena, Chaitanya; He, Ting-Fang Journal of the American Chemical Society, Vol. 130, Issue 39 https://doi.org/10.1021/ja8045469	journal	October 2008
Charge Redistribution in Oxidized and Semiquinone E. coli DNA Photolyase upon Photoexcitation: Stark Spectroscopy Reveals a Rationale for the Position of Trp382 Kodali, Goutham; Siddiqui, Salim U.; Stanley, Robert J. Journal of the American Chemical Society, Vol. 131, Issue 13 https://doi.org/10.1021/ja809214r	journal	April 2009
A Theoretical Study of the Structures of Flavin in Different Oxidation and Protonation States Zheng, Ya-Jun; Ornstein, Rick L. Journal of the American Chemical Society, Vol. 118, Issue 39 https://doi.org/10.1021/ja9608151	journal	January 1996
Single Hydrogen Bond Donation from Flavin N ₅ to Proximal Asparagine Ensures FAD Reduction in DNA Photolyase Wijaya, I. M. Mahaputra; Domratcheva, Tatiana; Iwata, Tatsuya Journal of the American Chemical Society, Vol. 138, Issue 13 https://doi.org/10.1021/jacs.5b10533	journal	March 2016
Overlapping Electronic States with Nearly Parallel Transition Dipole Moments in Reduced Anionic Flavin Can Distort Photobiological Dynamics Pauszek, Raymond F.; Kodali, Goutham; Siddiqui, M. Salim U. Journal of the American Chemical Society, Vol. 138, Issue 45 https://doi.org/10.1021/jacs.6b06449	journal	November 2016
Hydrogen Bonding Environments in the Photocycle Process around the Flavin Chromophore of the AppA-BLUF domain Iwata, Tatsuya; Nagai, Takashi; Ito, Shota Journal of the American Chemical Society, Vol. 140, Issue 38 https://doi.org/10.1021/jacs.8b05123	journal	August 2018
Propensity for Proton Relay and Electrostatic Impact of Protein Reorganization in Slr1694 BLUF Photoreceptor Goings, Joshua J.; Reinhardt, Clorice R.; Hammes-Schiffer, Sharon Journal of the American Chemical Society, Vol. 140, Issue 45 https://doi.org/10.1021/jacs.8b07456	journal	October 2018
Early Photocycle of Slr1694 Blue-Light Using Flavin Photoreceptor Unraveled through Adiabatic Excited-State Quantum Mechanical/Molecular Mechanical Dynamics Goings, Joshua J.; Hammes-Schiffer, Sharon Journal of the American Chemical Society, Vol. 141, Issue 51 https://doi.org/10.1021/jacs.9b11196	journal	November 2019
A Stark Spectroscopic Study of N (3)-Methyl, N (10)-Isobutyl-7,8-Dimethylisoalloxazine in Nonpolar Low-Temperature Glasses: Experiment and Comparison with Calculations Stanley, Robert J.; Siddiqui, M. Salim The Journal of Physical Chemistry A, Vol. 105, Issue 49 https://doi.org/10.1021/jp011971j	journal	November 2001
Quantum Chemical Calculation of Excited States of Flavin-Related Molecules Neiss, Christian; Saalfrank, Peter; Parac, Maja The Journal of Physical Chemistry A, Vol. 107, Issue 1 https://doi.org/10.1021/jp021671h	journal	December 2002
NMR Shieldings and Electron Correlation Reveal Remarkable Behavior on the Part of the Flavin N ₅ Reactive Center Walsh, Joseph D.; Miller, Anne-Frances The Journal of Physical Chemistry B, Vol. 107, Issue 3 https://doi.org/10.1021/jp022005j	journal	December 2002
When Light Falls in LOV: A Quantum Mechanical/Molecular Mechanical Study of Photoexcitation in Phot-LOV1 of Chlamydomonas reinhardtii Dittrich, Markus; Freddolino, Peter L.; Schulten, Klaus The Journal of Physical Chemistry B, Vol. 109, Issue 26 https://doi.org/10.1021/jp050943o	journal	June 2005
Light-Induced Structural Changes in the Active Site of the BLUF Domain in AppA by Raman Spectroscopy Unno, Masashi; Sano, Ryota; Masuda, Shinji The Journal of Physical Chemistry B, Vol. 109, Issue 25 https://doi.org/10.1021/jp0522664	journal	June 2005
Dynamic Distance Disorder in Proteins Is Caused by Trapping Luo, Guobin; Andricioaei, Ioan; Xie, X. Sunney The Journal of Physical Chemistry B, Vol. 110, Issue 19 https://doi.org/10.1021/jp057497p	journal	May 2006
Ultrafast Vibrational Spectroscopy of the Flavin Chromophore Kondo, Minako; Nappa, Jérôme; Ronayne, Kate L. The Journal of Physical Chemistry B, Vol. 110, Issue 41 https://doi.org/10.1021/jp0650735	journal	October 2006
Theoretical Insight into the Spectroscopy and Photochemistry of Isoalloxazine, the Flavin Core Ring Climent, Teresa; González-Luque, Remedios; Merchán, Manuela The Journal of Physical Chemistry A, Vol. 110, Issue 50 https://doi.org/10.1021/jp065772h	journal	November 2006
Electronic Transition Dipole Moment Directions of Reduced Anionic Flavin in Stretched Poly(vinyl alcohol) Films Siddiqui, M. Salim U.; Kodali, Goutham; Stanley, Robert J. The Journal of Physical Chemistry B, Vol. 112, Issue 1 https://doi.org/10.1021/jp075830e	journal	January 2008
Photoreaction of Plant and DASH Cryptochromes Probed by Infrared Spectroscopy: The Neutral Radical State of Flavoproteins Immeln, Dominik; Pokorny, Richard; Herman, Elena The Journal of Physical Chemistry B, Vol. 114, Issue 51 https://doi.org/10.1021/jp1076388	journal	December 2010
Influence of Protein Environment on the Electron Paramagnetic Resonance Properties of Flavoprotein Radicals: A QM/MM Study Pauwels, Ewald; Declerck, Reinout; Verstraelen, Toon The Journal of Physical Chemistry B, Vol. 114, Issue 49 https://doi.org/10.1021/jp109763t	journal	December 2010
Femtosecond Stimulated Raman Spectroscopy of Flavin after Optical Excitation Weigel, A.; Dobryakov, A.; Klaumünzer, B. The Journal of Physical Chemistry B, Vol. 115, Issue 13 https://doi.org/10.1021/jp1117129	journal	April 2011
¹⁵ N Solid-State NMR as a Probe of Flavin H-Bonding Cui, Dongtao; Koder, Ronald L.; Dutton, P. Leslie The Journal of Physical Chemistry B, Vol. 115, Issue 24 https://doi.org/10.1021/jp202138d	journal	June 2011
DFT/MM Description of Flavin IR Spectra in BLUF Domains Rieff, Benjamin; Bauer, Sebastian; Mathias, Gerald The Journal of Physical Chemistry B, Vol. 115, Issue 38 https://doi.org/10.1021/jp2043637	journal	September 2011
Nonadiabatic QM/MM Simulations of Fast Charge Transfer in Escherichia coli DNA Photolyase Woiczikowski, Paul Benjamin; Steinbrecher, Thomas; Kubař, Tomáš The Journal of Physical Chemistry B, Vol. 115, Issue 32 https://doi.org/10.1021/jp204696t	journal	August 2011
Excited State Structure and Dynamics of the Neutral and Anionic Flavin Radical Revealed by Ultrafast Transient Mid-IR to Visible Spectroscopy Lukacs, Andras; Zhao, Rui-Kun; Haigney, Allison The Journal of Physical Chemistry B, Vol. 116, Issue 20 https://doi.org/10.1021/jp2116559	journal	May 2012
Electronic Structure of the Lowest Triplet State of Flavin Mononucleotide Kammler, Lydia; van Gastel, Maurice The Journal of Physical Chemistry A, Vol. 116, Issue 41 https://doi.org/10.1021/jp305778v	journal	October 2012
Tautomerization in the UDP-Galactopyranose Mutase Mechanism: A DFT-Cluster and QM/MM Investigation Huang, WenJuan; Gauld, James W. The Journal of Physical Chemistry B, Vol. 116, Issue 48 https://doi.org/10.1021/jp310952c	journal	November 2012
Urea Induced Unfolding Dynamics of Flavin Adenine Dinucleotide (FAD): Spectroscopic and Molecular Dynamics Simulation Studies from Femto-Second to Nanosecond Regime Sengupta, Abhigyan; Singh, Reman K.; Gavvala, Krishna The Journal of Physical Chemistry B, Vol. 118, Issue 7 https://doi.org/10.1021/jp412339a	journal	February 2014
Photoinduced Intramolecular Charge Transfer in an Electronically Modified Flavin Derivative: Roseoflavin Karasulu, Bora; Thiel, Walter The Journal of Physical Chemistry B, Vol. 119, Issue 3 https://doi.org/10.1021/jp506101x	journal	August 2014
Theoretical Study of Excitation Energy Transfer in DNA Photolyase Zheng, Xuehe; Garcia, Jorge; Stuchebrukhov, Alexei A. The Journal of Physical Chemistry B, Vol. 112, Issue 29 https://doi.org/10.1021/jp800053a	journal	June 2008
Ultrafast Infrared Spectroscopy of Riboflavin: Dynamics, Electronic Structure, and Vibrational Mode Analysis Wolf, Matthias M. N.; Schumann, Christian; Gross, Ruth The Journal of Physical Chemistry B, Vol. 112, Issue 42 https://doi.org/10.1021/jp804231c	journal	October 2008
Vibrational Assignment of the Flavin−Cysteinyl Adduct in a Signaling State of the LOV Domain in FKF1 Kikuchi, Sadato; Unno, Masashi; Zikihara, Kazunori The Journal of Physical Chemistry B, Vol. 113, Issue 9 https://doi.org/10.1021/jp808399f	journal	February 2009
Photochemistry of flavoprotein light sensors Conrad, Karen S.; Manahan, Craig C.; Crane, Brian R. Nature Chemical Biology, Vol. 10, Issue 10 https://doi.org/10.1038/nchembio.1633	journal	September 2014
Mechanistic insights into energy conservation by flavin-based electron bifurcation Lubner, Carolyn E.; Jennings, David P.; Mulder, David W. Nature Chemical Biology, Vol. 13, Issue 6 https://doi.org/10.1038/nchembio.2348	journal	April 2017
CHARMM36m: an improved force field for folded and intrinsically disordered proteins Huang, Jing; Rauscher, Sarah; Nawrocki, Grzegorz Nature Methods, Vol. 14, Issue 1 https://doi.org/10.1038/nmeth.4067	journal	November 2016
The semiquinone swing in the bifurcating electron transferring flavoprotein/butyryl-CoA dehydrogenase complex from Clostridium difficile Demmer, Julius K.; Pal Chowdhury, Nilanjan; Selmer, Thorsten Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/s41467-017-01746-3	journal	November 2017
Low potential enzymatic hydride transfer via highly cooperative and inversely functionalized flavin cofactors Willistein, Max; Bechtel, Dominique F.; Müller, Christina S. Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-10078-3	journal	May 2019
Femtosecond-to-millisecond structural changes in a light-driven sodium pump Skopintsev, Petr; Ehrenberg, David; Weinert, Tobias Nature, Vol. 583, Issue 7815 https://doi.org/10.1038/s41586-020-2307-8	journal	May 2020
Ror2 signaling regulates Golgi structure and transport through IFT20 for tumor invasiveness Nishita, Michiru; Park, Seung-Yeol; Nishio, Tadashi Scientific Reports, Vol. 7, Issue 1 https://doi.org/10.1038/s41598-016-0028-x	journal	January 2017
Computational identification of protein-protein interactions in model plant proteomes Ding, Ziyun; Kihara, Daisuke Scientific Reports, Vol. 9, Issue 1 https://doi.org/10.1038/s41598-019-45072-8	journal	June 2019
Separation of photo-induced radical pair in cryptochrome to a functionally critical distance Solov'yov, Ilia A.; Domratcheva, Tatiana; Schulten, Klaus Scientific Reports, Vol. 4, Issue 1 https://doi.org/10.1038/srep03845	journal	January 2014
Quantifying electron transfer reactions in biological systems: what interactions play the major role? Sjulstok, Emil; Olsen, Jógvan Magnus Haugaard; Solov’yov, Ilia A. Scientific Reports, Vol. 5, Issue 1 https://doi.org/10.1038/srep18446	journal	December 2015
Evidence for Tautomerisation of Glutamine in BLUF Blue Light Receptors by Vibrational Spectroscopy and Computational Chemistry Domratcheva, Tatiana; Hartmann, Elisabeth; Schlichting, Ilme Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep22669	journal	March 2016
The photophysics of LOV-based fluorescent proteins – new tools for cell biology Wingen, Marcus; Potzkei, Janko; Endres, Stephan Photochem. Photobiol. Sci., Vol. 13, Issue 6 https://doi.org/10.1039/C3PP50414J	journal	January 2014
Excited states in large molecular systems through polarizable embedding List, Nanna Holmgaard; Olsen, Jógvan Magnus Haugaard; Kongsted, Jacob Physical Chemistry Chemical Physics, Vol. 18, Issue 30 https://doi.org/10.1039/C6CP03834D	journal	January 2016
Electronic spectra of flavin in different redox and protonation states: a computational perspective on the effect of the electrostatic environment Kabir, Mohammad Pabel; Orozco-Gonzalez, Yoelvis; Gozem, Samer Physical Chemistry Chemical Physics, Vol. 21, Issue 30 https://doi.org/10.1039/C9CP02230A	journal	January 2019
Femtosecond-to-nanosecond dynamics of flavin mononucleotide monitored by stimulated Raman spectroscopy and simulations Andrikopoulos, Prokopis C.; Liu, Yingliang; Picchiotti, Alessandra Physical Chemistry Chemical Physics, Vol. 22, Issue 12 https://doi.org/10.1039/C9CP04918E	journal	January 2020
Spectroscopic, thermodynamic and computational evidence of the locations of the FADs in the nitrogen fixation-associated electron transfer flavoprotein Mohamed-Raseek, Nishya; Duan, H. Diessel; Hildebrandt, Peter Chemical Science, Vol. 10, Issue 33 https://doi.org/10.1039/C9SC00942F	journal	January 2019
LVI.—The composition of cows' milk in health and disease Blyth, A. Wynter J. Chem. Soc., Trans., Vol. 35, Issue 0 https://doi.org/10.1039/CT8793500530	journal	January 1879
UV-visible absorption spectrum of FAD and its reduced forms embedded in a cryptochrome protein Schwinn, Karno; Ferré, Nicolas; Huix-Rotllant, Miquel Physical Chemistry Chemical Physics, Vol. 22, Issue 22 https://doi.org/10.1039/D0CP01714K	journal	January 2020
Infrared spectroscopy from electrostatic embedding QM/MM: local normal mode analysis of infrared spectra of arabidopsis thaliana plant cryptochrome Huix-Rotllant, Miquel; Schwinn, Karno; Ferré, Nicolas Physical Chemistry Chemical Physics, Vol. 23, Issue 2 https://doi.org/10.1039/D0CP06070D	journal	January 2021
A QM/MM study on the fast photocycle of blue light using flavin photoreceptors in their light-adapted/active form Sadeghian, Keyarash; Bocola, Marco; Schütz, Martin Physical Chemistry Chemical Physics, Vol. 12, Issue 31 https://doi.org/10.1039/b925908b	journal	January 2010
Ultrafast transient mid IR to visible spectroscopy of fully reduced flavins Zhao, Rui-Kun; Lukacs, Andras; Haigney, Allison Physical Chemistry Chemical Physics, Vol. 13, Issue 39 https://doi.org/10.1039/c1cp22097g	journal	January 2011
Effect of chromophore encapsulation on linear and nonlinear optical properties: the case of “miniSOG”, a protein-encased flavin List, Nanna H.; Pimenta, Frederico M.; Holmegaard, Lotte Physical Chemistry Chemical Physics, Vol. 16, Issue 21 https://doi.org/10.1039/c3cp54470b	journal	January 2014
Signaling mechanisms of LOV domains: new insights from molecular dynamics studies Freddolino, Peter L.; Gardner, Kevin H.; Schulten, Klaus Photochemical & Photobiological Sciences, Vol. 12, Issue 7 https://doi.org/10.1039/c3pp25400c	journal	January 2013
Flavinylation in wild-type trimethylamine dehydrogenase and differentially charged mutant enzymes: a study of the protein environment around the N1 of the flavin isoalloxazine Mewies, Martin; Packman, Leonard C.; Mathews, F. Scott Biochemical Journal, Vol. 317, Issue 1 https://doi.org/10.1042/bj3170267	journal	July 1996
Methyl groups matter: Photo-CIDNP characterizations of the semiquinone radicals of FMN and demethylated FMN analogs Pompe, Nils; Chen, Jing; Illarionov, Boris The Journal of Chemical Physics, Vol. 151, Issue 23 https://doi.org/10.1063/1.5130557	journal	December 2019
Hydrogen-bond switching through a radical pair mechanism in a flavin-binding photoreceptor Gauden, M.; van Stokkum, I. H. M.; Key, J. M. Proceedings of the National Academy of Sciences, Vol. 103, Issue 29 https://doi.org/10.1073/pnas.0600720103	journal	July 2006
Profile of Martin Karplus, Michael Levitt, and Arieh Warshel, 2013 Nobel Laureates in Chemistry Fersht, A. R. Proceedings of the National Academy of Sciences, Vol. 110, Issue 49 https://doi.org/10.1073/pnas.1320569110	journal	November 2013
Role of active site conformational changes in photocycle activation of the AppA BLUF photoreceptor Goyal, Puja; Hammes-Schiffer, Sharon Proceedings of the National Academy of Sciences, Vol. 114, Issue 7 https://doi.org/10.1073/pnas.1621393114	journal	January 2017
Circadian clock activity of cryptochrome relies on tryptophan-mediated photoreduction Lin, Changfan; Top, Deniz; Manahan, Craig C. Proceedings of the National Academy of Sciences, Vol. 115, Issue 15 https://doi.org/10.1073/pnas.1719376115	journal	March 2018
Formation of an unusual glutamine tautomer in a blue light using flavin photocycle characterizes the light-adapted state Goings, Joshua J.; Li, Pengfei; Zhu, Qiwen Proceedings of the National Academy of Sciences, Vol. 117, Issue 43 https://doi.org/10.1073/pnas.2016719117	journal	October 2020
Molecular Interaction of Isoalloxazine Derivatives. ii Harbury, H. A.; LaNoue, K. F.; Loach, P. A. Proceedings of the National Academy of Sciences, Vol. 45, Issue 12 https://doi.org/10.1073/pnas.45.12.1708	journal	December 1959
Studies on the Mechanism of Electron Bifurcation Catalyzed by Electron Transferring Flavoprotein (Etf) and Butyryl-CoA Dehydrogenase (Bcd) of Acidaminococcus fermentans Chowdhury, Nilanjan Pal; Mowafy, Amr M.; Demmer, Julius K. Journal of Biological Chemistry, Vol. 289, Issue 8 https://doi.org/10.1074/jbc.M113.521013	journal	December 2013
Insights into Flavin-based Electron Bifurcation via the NADH-dependent Reduced Ferredoxin:NADP Oxidoreductase Structure Demmer, Julius K.; Huang, Haiyan; Wang, Shuning Journal of Biological Chemistry, Vol. 290, Issue 36 https://doi.org/10.1074/jbc.M115.656520	journal	July 2015
Spectroscopic evidence for direct flavin-flavin contact in a bifurcating electron transfer flavoprotein Duan, H. Diessel; Mohamed-Raseek, Nishya; Miller, Anne-Frances Journal of Biological Chemistry, Vol. 295, Issue 36 https://doi.org/10.1074/jbc.RA120.013174	journal	September 2020
On the influence of dimerisation of lumiflavin in aqueous solution on its optical spectra – a quantum chemical study Brisker-Klaiman, Daria; Dreuw, Andreas Molecular Physics, Vol. 117, Issue 15-16 https://doi.org/10.1080/00268976.2019.1616843	journal	May 2019
A polarisable QM/MM description of NMR chemical shifts of a photoreceptor protein Hashem, Shaima; Cupellini, Lorenzo; Lipparini, Filippo Molecular Physics, Vol. 118, Issue 19-20 https://doi.org/10.1080/00268976.2020.1771449	journal	May 2020
Light-dependent magnetoreception in birds: the crucial step occurs in the dark Wiltschko, Roswitha; Ahmad, Margaret; Nießner, Christine Journal of The Royal Society Interface, Vol. 13, Issue 118 https://doi.org/10.1098/rsif.2015.1010	journal	May 2016
Computational Characterization of Reaction Intermediates in the Photocycle of the Sensory Domain of the AppA Blue Light Photoreceptor†: Photochemistry and Photobiology Khrenova, Maria G.; Domratcheva, Tatiana; Schlichting, Ilme Photochemistry and Photobiology, Vol. 87, Issue 3 https://doi.org/10.1111/j.1751-1097.2010.00861.x	journal	December 2010
Photoreaction in BLUF Receptors: Proton-coupled Electron Transfer in the Flavin-Gln-Tyr System† Udvarhelyi, Anikó; Domratcheva, Tatiana Photochemistry and Photobiology, Vol. 87, Issue 3 https://doi.org/10.1111/j.1751-1097.2010.00884.x	journal	January 2011
Spectroscopic Properties of Lumiflavin: A Quantum Chemical Study Kar, Rajiv Kumar; Borin, Veniamin A.; Ding, Yonghong Photochemistry and Photobiology, Vol. 95, Issue 2 https://doi.org/10.1111/php.13023	journal	October 2018
Frontiers in Multiscale Modeling of Photoreceptor Proteins Mroginski, Maria‐Andrea; Adam, Suliman; Amoyal, Gil S. Photochemistry and Photobiology, Vol. 97, Issue 2 https://doi.org/10.1111/php.13372	journal	February 2021
The mobile flavin of 4-OH benzoate hydroxylase Gatti, D.; Palfey, B.; Lah, M. Science, Vol. 266, Issue 5182 https://doi.org/10.1126/science.7939628	journal	October 1994
Dynamic Switching Mechanisms in LOV1 and LOV2 Domains of Plant Phototropins Freddolino, Peter L.; Dittrich, Markus; Schulten, Klaus Biophysical Journal, Vol. 91, Issue 10 https://doi.org/10.1529/biophysj.106.088609	journal	November 2006
Molecular Models Predict Light-Induced Glutamine Tautomerization in BLUF Photoreceptors Domratcheva, Tatiana; Grigorenko, Bella L.; Schlichting, Ilme Biophysical Journal, Vol. 94, Issue 10 https://doi.org/10.1529/biophysj.107.124172	journal	May 2008
How can EPR spectroscopy help to unravel molecular mechanisms of flavin-dependent photoreceptors? Nohr, Daniel; Rodriguez, Ryan; Weber, Stefan Frontiers in Molecular Biosciences, Vol. 2 https://doi.org/10.3389/fmolb.2015.00049	journal	September 2015

Understanding flavin electronic structure and spectra

References (171)

Similar Records

Related Subjects

Understanding flavin electronic structure and spectra

Citation Formats

References (171)

Similar Records

Related Subjects