QM/MM Benchmarking of Cyanobacteriochrome Slr1393g3 Absorption Spectra

por Wiebeler, Christian, Schapiro, Igor
Publicado 2019

The Impact of Retinal Configuration on the Protein–Chromophore Interactions in Bistable Jumping Spider Rhodopsin-1

por Church, Jonathan R., Olsen, Jógvan Magnus Haugaard, Schapiro, Igor
Publicado 2021

Ultrafast Backbone Protonation in Channelrhodopsin-1 Captured by Polarization Resolved Fs Vis-pump—IR-Probe Spectroscopy and Computational Methods

por Stensitzki, Till, Adam, Suliman, Schlesinger, Ramona, Schapiro, Igor, Heyne, Karsten
Publicado 2020

Binding affinity and mechanisms of SARS-CoV-2 variants

por Han, Yanqiang, Wang, Zhilong, Wei, Zhiyun, Schapiro, Igor, Li, Jinjin
Publicado 2021

Bending versus Twisting Acenes – A Computational Study

por Armon, Amit Manor, Bedi, Anjan, Borin, Veniamin, Schapiro, Igor, Gidron, Ori
Publicado 2021

Unexpected Nucleophile Masking in Acyl Transfer to Sterically Crowded and Conformationally Restricted Galactosides

por Sukhran, Yonatan, Alshanski, Israel, Filiba, Ofer, Mackintosh, Megan J., Schapiro, Igor, Hurevich, Mattan
Publicado 2023

Structural elements regulating the photochromicity in a cyanobacteriochrome

por Xu, Xiuling, Höppner, Astrid, Wiebeler, Christian, Zhao, Kai-Hong, Schapiro, Igor, Gärtner, Wolfgang
Publicado 2020

Retinal chromophore charge delocalization and confinement explain the extreme photophysics of Neorhodopsin

por Palombo, Riccardo, Barneschi, Leonardo, Pedraza-González, Laura, Padula, Daniele, Schapiro, Igor, Olivucci, Massimo
Publicado 2022

Guiding a divergent reaction by photochemical control: bichromatic selective access to levulinates and butenolides

por Sutar, Revannath L., Sen, Saumik, Eivgi, Or, Segalovich, Gal, Schapiro, Igor, Reany, Ofer, Lemcoff, N. Gabriel
Publicado 2017

Embedding Nonrigid Solutes in an Averaged Environment: A Case Study on Rhodopsins

por Ricardi, Niccolò, González-Espinoza, Cristina E., Adam, Suliman, Church, Jonathan R., Schapiro, Igor, Wesołowski, Tomasz Adam
Publicado 2023

Deciphering the Spectral Tuning Mechanism in Proteorhodopsin: The Dominant Role of Electrostatics Instead of Chromophore Geometry

por Church, Jonathan R., Amoyal, Gil S., Borin, Veniamin A., Adam, Suliman, Olsen, Jógvan Magnus Haugaard, Schapiro, Igor
Publicado 2022

Spin-chemical effects on intramolecular photoinduced charge transfer reactions in bisphenanthroline copper(i)-viologen dyad assemblies

por Lazorski, Megan S., Schapiro, Igor, Gaddie, Ross S., Lehnig, Ammon P., Atanasov, Mihail, Neese, Frank, Steiner, Ulrich E., Elliott, C. Michael
Publicado 2020

Bridged Aromatic Oxo‐ and Thioethers with Intense Emission in Solution and the Solid State

por Riebe, Steffen, Adam, Suliman, Roy, Bibhisan, Maisuls, Iván, Daniliuc, Constantin G., Dubbert, Justin, Strassert, Cristian A., Schapiro, Igor, Voskuhl, Jens
Publicado 2021

NeoR, a near-infrared absorbing rhodopsin

por Broser, Matthias, Spreen, Anika, Konold, Patrick E., Peter, Enrico, Adam, Suliman, Borin, Veniamin, Schapiro, Igor, Seifert, Reinhard, Kennis, John T. M., Bernal Sierra, Yinth Andrea, Hegemann, Peter
Publicado 2020

Nuclear spin-hyperpolarization generated in a flavoprotein under illumination: experimental field-dependence and theoretical level crossing analysis

por Ding, Yonghong, Kiryutin, Alexey S., Yurkovskaya, Alexandra V., Sosnovsky, Denis V., Sagdeev, Renad Z., Bannister, Saskia, Kottke, Tilman, Kar, Rajiv K., Schapiro, Igor, Ivanov, Konstantin L., Matysik, Jörg
Publicado 2019

Signal transduction in light-oxygen-voltage receptors lacking the active-site glutamine

por Dietler, Julia, Gelfert, Renate, Kaiser, Jennifer, Borin, Veniamin, Renzl, Christian, Pilsl, Sebastian, Ranzani, Américo Tavares, García de Fuentes, Andrés, Gleichmann, Tobias, Diensthuber, Ralph P., Weyand, Michael, Mayer, Günter, Schapiro, Igor, Möglich, Andreas
Publicado 2022

Structures of the archaerhodopsin-3 transporter reveal that disordering of internal water networks underpins receptor sensitization

por Bada Juarez, Juan F., Judge, Peter J., Adam, Suliman, Axford, Danny, Vinals, Javier, Birch, James, Kwan, Tristan O. C., Hoi, Kin Kuan, Yen, Hsin-Yung, Vial, Anthony, Milhiet, Pierre-Emmanuel, Robinson, Carol V., Schapiro, Igor, Moraes, Isabel, Watts, Anthony
Publicado 2021

Ultrafast proton-coupled isomerization in the phototransformation of phytochrome

por Yang, Yang, Stensitzki, Till, Sauthof, Luisa, Schmidt, Andrea, Piwowarski, Patrick, Velazquez Escobar, Francisco, Michael, Norbert, Nguyen, Anh Duc, Szczepek, Michal, Brünig, Florian Nikolas, Netz, Roland Rüdiger, Mroginski, Maria Andrea, Adam, Suliman, Bartl, Franz, Schapiro, Igor, Hildebrandt, Peter, Scheerer, Patrick, Heyne, Karsten
Publicado 2022

The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

por Li Manni, Giovanni, Fdez. Galván, Ignacio, Alavi, Ali, Aleotti, Flavia, Aquilante, Francesco, Autschbach, Jochen, Avagliano, Davide, Baiardi, Alberto, Bao, Jie J., Battaglia, Stefano, Birnoschi, Letitia, Blanco-González, Alejandro, Bokarev, Sergey I., Broer, Ria, Cacciari, Roberto, Calio, Paul B., Carlson, Rebecca K., Carvalho Couto, Rafael, Cerdán, Luis, Chibotaru, Liviu F., Chilton, Nicholas F., Church, Jonathan Richard, Conti, Irene, Coriani, Sonia, Cuéllar-Zuquin, Juliana, Daoud, Razan E., Dattani, Nike, Decleva, Piero, de Graaf, Coen, Delcey, Mickaël G., De Vico, Luca, Dobrautz, Werner, Dong, Sijia S., Feng, Rulin, Ferré, Nicolas, Filatov(Gulak), Michael, Gagliardi, Laura, Garavelli, Marco, González, Leticia, Guan, Yafu, Guo, Meiyuan, Hennefarth, Matthew R., Hermes, Matthew R., Hoyer, Chad E., Huix-Rotllant, Miquel, Jaiswal, Vishal Kumar, Kaiser, Andy, Kaliakin, Danil S., Khamesian, Marjan, King, Daniel S., Kochetov, Vladislav, Krośnicki, Marek, Kumaar, Arpit Arun, Larsson, Ernst D., Lehtola, Susi, Lepetit, Marie-Bernadette, Lischka, Hans, López Ríos, Pablo, Lundberg, Marcus, Ma, Dongxia, Mai, Sebastian, Marquetand, Philipp, Merritt, Isabella C. D., Montorsi, Francesco, Mörchen, Maximilian, Nenov, Artur, Nguyen, Vu Ha Anh, Nishimoto, Yoshio, Oakley, Meagan S., Olivucci, Massimo, Oppel, Markus, Padula, Daniele, Pandharkar, Riddhish, Phung, Quan Manh, Plasser, Felix, Raggi, Gerardo, Rebolini, Elisa, Reiher, Markus, Rivalta, Ivan, Roca-Sanjuán, Daniel, Romig, Thies, Safari, Arta Anushirwan, Sánchez-Mansilla, Aitor, Sand, Andrew M., Schapiro, Igor, Scott, Thais R., Segarra-Martí, Javier, Segatta, Francesco, Sergentu, Dumitru-Claudiu, Sharma, Prachi, Shepard, Ron, Shu, Yinan, Staab, Jakob K., Straatsma, Tjerk P., Sørensen, Lasse Kragh, Tenorio, Bruno Nunes Cabral, Truhlar, Donald G., Ungur, Liviu, Vacher, Morgane, Veryazov, Valera, Voß, Torben Arne, Weser, Oskar, Wu, Dihua, Yang, Xuchun, Yarkony, David, Zhou, Chen, Zobel, J. Patrick, Lindh, Roland
Publicado 2023