Armon AM, Bedi A, Borin V, Schapiro I, Gidron O. Bending versus Twisting Acenes ? A Computational Study. European Journal of Organic Chemistry [Internet].  2021;2021 (39) :5424 - 5429.

Riebe S, Adam S, Roy B, Maisuls I, Daniliuc CG, Dubbert J, Strassert CA, Schapiro I, Voskuhl J. Bridged Aromatic Oxo- and Thioethers with Intense Emission in Solution and the Solid State. Chemistry - An Asian Journal [Internet].  2021;16 (16) :2307 - 2313.

Rao AG, Wiebeler C, Sen S, Cerutti DS, Schapiro I. Histidine protonation controls structural heterogeneity in the cyanobacteriochrome AnPixJg2. Physical Chemistry Chemical Physics [Internet].  2021;23 (12) :7359 - 7367.

Lahav Y, Noy D, Schapiro I. Spectral tuning of chlorophylls in proteins - electrostaticsvs.ring deformation. Physical Chemistry Chemical Physics [Internet].  2021;23 (11) :6544 - 6551.

Adam S, Wiebeler C, Schapiro I. Structural Factors Determining the Absorption Spectrum of Channelrhodopsins: A Case Study of the Chimera C1C2. Journal of Chemical Theory and Computation [Internet].  2021;17 (10) :6302 - 6313.

Bada Juarez JF, Judge PJ, Adam S, Axford D, Vinals J, Birch J, Kwan TOC, Hoi KK, Yen H-Y, Vial A, et al. Structures of the archaerhodopsin-3 transporter reveal that disordering of internal water networks underpins receptor sensitization. Nature Communications [Internet].  2021;12 (1).

Asido M, Kar RK, Kriebel CN, Braun M, Glaubitz C, Schapiro I, Wachtveitl J. Transient Near-UV Absorption of the Light-Driven Sodium Pump Krokinobacter eikastus Rhodopsin 2: A Spectroscopic Marker for Retinal Configuration. Journal of Physical Chemistry Letters [Internet].  2021;12 (27) :6284 - 6291.

Sokolovski SG, Zherebtsov EA, Kar RK, Golonka D, Stabel R, Chichkov NB, Gorodetsky A, Schapiro I, Möglich A, Rafailov EU. Two-photon conversion of a bacterial phytochrome. Biophysical Journal [Internet].  2021;120 (5) :964 - 974.

Han Y, Wang Z, Wei Z, Schapiro I, Li J. Binding affinity and mechanisms of SARS-CoV-2 variants. Computational and Structural Biotechnology Journal [Internet].  2021;19 :4184 - 4191.

Church JR, Rao AG, Barnoy A, Wiebeler C, Schapiro I. Computational Studies of Photochemistry in Phytochrome Proteins.; 2021 pp. 197 - 226.

Mroginski M-A, Adam S, Amoyal GS, Barnoy A, Bondar A-N, Borin VA, Church JR, Domratcheva T, Ensing B, Fanelli F, et al. Frontiers in Multiscale Modeling of Photoreceptor Proteins. Photochemistry and Photobiology [Internet].  2021;97 (2) :243 - 269.

Sen S, Kar RK, Borin VA, Schapiro I. Insight into the isomerization mechanism of retinal proteins from hybrid quantum mechanics/molecular mechanics simulations. Wiley Interdisciplinary Reviews: Computational Molecular Science [Internet].  2021.