Frontiers in Multiscale Modeling of Photoreceptor Proteins

Maria‐andrea Mroginski (1) , Suliman Adam (2) , Gil Amoyal (2) , Avishai Barnoy (2) , Ana‐nicoleta Bondar (3) , Veniamin Borin (2) , Jonathan Church (2) , Tatiana Domratcheva (4, 5) , Bernd Ensing (6) , Francesca Fanelli (7) , Nicolas Ferré (8) , Ofer Filiba (2) , Laura Pedraza‐gonzález (9) , Ronald González (1) , Cristina González‐espinoza (10) , Rajiv Kar (2) , Lukas Kemmler (11) , Seung Soo Kim (12) , Jacob Kongsted (13) , Anna Krylov (14) , Yigal Lahav (2) , Michalis Lazaratos (3) , Qays Nassereddin (2) , Isabelle Navizet (15) , Alexander Nemukhin (4) , Massimo Olivucci (9, 16) , Jógvan Magnus Haugaard Olsen (17, 18) , Alberto Pérez de Alba Ortíz (6) , Elisa Pieri (8) , Aditya Rao (2) , Young Min Rhee (12) , Niccolò Ricardi (10) , Saumik Sen (2) , Ilia Solov'Yov (19) , Luca de Vico (9) , Tomasz Wesolowski (10) , Christian Wiebeler (2) , Xuchun Yang (16) , Igor Schapiro (2)

1 TU - Technical University of Berlin / Technische Universität Berlin
2 HUJ - The Hebrew University of Jerusalem
3 Freie Universität Berlin
4 Department of Chemistry, Lomonosov Moscow State University
5 Max Planck Institute for Medical Research [Heidelberg]
6 ACMM - Department of Theoretical Chemistry and Amsterdam Centre for Multiscale Modeling (ACMM) VU University Amsterdam
7 UNIMORE - Università degli Studi di Modena e Reggio Emilia = University of Modena and Reggio Emilia
8 ICR - Institut de Chimie Radicalaire
9 UNISI - Università degli Studi di Siena = University of Siena
10 UNIGE - Université de Genève = University of Geneva
11 Department of Physics [Berlin]
12 KAIST - Korea Advanced Institute of Science and Technology
13 SDU - University of Southern Denmark
14 SCU - Southern California University of Health Sciences
15 MSME - Laboratoire Modélisation et Simulation Multi-Echelle
16 BGSU - Bowling Green State University
17 Aarhus University [Aarhus]
18 UiT - The Arctic University of Norway [Tromsø, Norway]
19 OFFIS - Carl Von Ossietzky Universität Oldenburg = Carl von Ossietzky University of Oldenburg

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.

Domains: Theoretical and/or physical chemistry; Biochemistry [q-bio.BM]; Structural Biology [q-bio.BM]

Maria‐andrea Mroginski, Suliman Adam, Gil Amoyal, Avishai Barnoy, Ana‐nicoleta Bondar, et al.. Frontiers in Multiscale Modeling of Photoreceptor Proteins. Photochemistry and Photobiology, 2021, 97 (2), pp.243-269. ⟨10.1111/php.13372⟩. ⟨hal-03163976⟩