Frontiers in Multiscale Modeling of Photoreceptor Proteins

Maria Andrea Mroginski*, Suliman Adam, Gil S. Amoyal, Avishai Barnoy, Ana Nicoleta Bondar, Veniamin A. Borin, Jonathan R. Church, Tatiana Domratcheva, Bernd Ensing, Francesca Fanelli, Nicolas Ferré, Ofer Filiba, Laura Pedraza-González, Ronald González, Cristina E. González-Espinoza, Rajiv K. Kar, Lukas Kemmler, Seung Soo Kim, Jacob Kongsted, Anna I. KrylovYigal Lahav, Michalis Lazaratos, Qays NasserEddin, Isabelle Navizet, Alexander Nemukhin, Massimo Olivucci, Jógvan Magnus Haugaard Olsen, Alberto Pérez de Alba Ortíz, Elisa Pieri, Aditya G. Rao, Young Min Rhee, Niccolò Ricardi, Saumik Sen, Ilia A. Solov'yov, Luca De Vico, Tomasz A. Wesolowski, Christian Wiebeler, Xuchun Yang, Igor Schapiro*

*Corresponding author for this work

Research output: Contribution to journalReview articlepeer-review

17 Scopus citations


This perspective article highlights the challenges in the theoretical description of photoreceptor proteins using multiscale modeling, as discussed at the CECAM workshop in Tel Aviv, Israel. The participants have identified grand challenges and discussed the development of new tools to address them. Recent progress in understanding representative proteins such as green fluorescent protein, photoactive yellow protein, phytochrome, and rhodopsin is presented, along with methodological developments.

Original languageAmerican English
Pages (from-to)243-269
Number of pages27
JournalPhotochemistry and Photobiology
Issue number2
StatePublished - 1 Mar 2021

Bibliographical note

Funding Information:
A. N. is thankful for discussion with Bella Grigorenko (Department of Chemistry, Lomonosov Moscow State University, Russia) and acknowledges funding from Russian Science Foundation (Grant Number 17‐13‐01051). A.P.A.O. received funding from the Mexican National Council for Science and Technology (CONACYT). Financial support was provided in part by the DFG Collaborative Research Center SFB 1078 Project C4 (to A.‐N.B.) and by the Freie Universität Berlin within the Excellence Initiative of the German Research Foundation. Computing time was provided to A.‐N.B. by the HLRN, the North‐German Supercomputing Alliance. A.‐N.B. thanks Jens Dreger (Physics Department, FU Berlin, Germany) for excellent technical support. Y.M.R. was financially supported by the Mid‐career Researcher Program of the National Research Foundation of Korea (Grant 2017R1A2B3004946). J. M. H. O. acknowledges financial support from the Research Council of Norway through its Centres of Excellence scheme (Project ID: 262695) and VILLUM FONDEN (Grant no. 29478). T.A.W. thanks the Swiss National Science Foundation (Grant No. 200020‐172532). N.F. thanks the French Agence Nationale de la Recherche for funding (grant ANR‐14‐CE35‐0015‐02, project FEMTO‐ASR). N.F. acknowledges Centre de Calcul Intensif d’Aix‐Marseille for granting access to its high‐performance computing resources. M.O. acknowledges funding NSF Grant No. CHE‐CLP‐1710191 and NIH Grant No. 1R15GM126627. M.O., L.P.‐G. and L.D.V. acknowledge a MIUR (Ministero dell’Istruzione, dell’Università e della Ricerca) Grant “Dipartimento di Eccellenza 2018−2022. A.I.K. was supported by the U.S. National Science Foundation (No. CHE‐1856342). A.I.K. is also a grateful recipient of the Simons Fellowship in Theoretical Physics and Mildred Dresselhaus Award from CFEL/DESY, which supported her sabbatical stay in Germany. I.A.S. acknowledges financial support by the Lundbeck Foundation, the Danish Councils for Independent Research, Volkswagen Stiftung (Lichtenberg professorship to IAS), and the DFG (GRK1885, SFB1372). J. K. acknowledges the Danish Council for Independent Research for financial support (Grant ID: DFF‐‐7014‐00050B) and the H2020‐MSCA‐ITN‐2017 COSINE Training network for Computational Spectroscopy In Natural sciences and Engineering (Project ID: 765739) for financial support. M.A.M. and R.G. acknowledge financial support by the DFG via the SFB 1078. I.S. thanks the SFB 1078 for support within the Mercator program. I.S. gratefully acknowledges funding by the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation program (Grant No. 678169, “PhotoMutant”). R.K.K. acknowledges support from the Lady Davis Trust for the Arskin postdoctoral fellowship. S.A. acknowledges support by the Minerva Stiftung in the form of a postdoctoral fellowship. J.C. acknowledges the Zuckerman STEM leadership program. CW acknowledges funding by the Deutsche Forschungsgemeinschaft (WI 4853/2‐1 and 4853/1‐1). I. N. thanks the French Agence Nationale de la Recherche for funding (grant ANR‐16‐CE29‐0013‐02, project BIOLUM).

Publisher Copyright:
© 2021 American Society for Photobiology


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