2023

Arts, M., Garcia Satorras, V., Huang, C.-W., Zügner, D., Federici, M., Clementi, C., Noé, F., Pinsler, R. and van den Berg, R. (2023). Two for One: Diffusion Models and Force Fields for Coarse-Grained Molecular Dynamics. J Chem Theory Comput, 19, 18: 6151-6159. doi: 10.1021/acs.jctc.3c00702.

Baserga, F., Storm, J., Schlesinger, R., Heberle, J. and Stripp, S.T. (2023). The catalytic reaction of cytochrome c oxidase probed by in situ gas titrations and FTIR difference spectroscopy. Biochim Biophys Acta, 1864, 4: 149000. doi: 10.1016/j.bbabio.2023.149000.

Bhowmick, A., Hussein, R., Bogacz, I., Simon, P.S., Ibrahim, M., Chatterjee, R., Doyle, M.D., Cheah, M.H., Fransson, T., Chernev, P., Kim, I.-S., Makita, H., Dasgupta, M., Kaminsky, C.J., Zhang, M., Gätcke, J., Haupt, S., Nangca, I.I., Keable, S.M., Aydin, A.O., Tono, K., Owada, S., Gee, L.B., Fuller, F.D., Batyuk, A., Alonso-Mori, R., Holton, J.M., Paley, D.W., Moriarty, N.W., Mamedov, F., Adams, P.D., Brewster, A.S., Dobbek, H., Sauter, N.K., Bergmann, U., Zouni, A., Messinger, J., Kern, J., Yano, J. and Yachandra, V.K. (2023). Structural evidence for intermediates during O₂ formation in photosystem II. Nature. doi: 10.1038/s41586-023-06038-z.

Bothe, A., Zouni, A. and Müh, F. (2023). Refined definition of the critical micelle concentration and application to alkyl maltosides used in membrane protein research. RSC Adv, 13, 14: 9387-9401. doi: 10.1039/D2RA07440K.

Bühl, E., Resler, T., Lam, R., Asido, M., Bamberg, E., Schlesinger, R., Bamann, C., Heberle, J. and Wachtveitl, J. (2023). Assessing the Role of R120 in the Gating of CrChR2 by Time-Resolved Spectroscopy from Femtoseconds to Seconds. J Am Chem Soc 145, 40: 21832-21840. doi: 10.1021/jacs.3c05399.

Durumeric, A.E.P., Charron, N.E., Templeton, C., Musil, F., Bonneau, K., Pasos-Trejo, A.S., Chen, Y., Kelkar, A., Noé, F. and Clementi, C. (2023). Machine learned coarse-grained protein force-fields: Are we there yet? Curr Opin Struct Biol, 79, 102533. doi: 10.1016/j.sbi.2023.102533.

Greife, P., Schönborn, M., Capone, M., Assunção, R., Narzi, D., Guidoni, L. and Dau, H. (2023). The electron–proton bottleneck of photosynthetic oxygen evolution. Nature. doi: 10.1038/s41586-023-06008-5.

Hussein, R., Ibrahim, M., Bhowmick, A., Simon, P.S., Bogacz, I., Doyle, M.D., Dobbek, H., Zouni, A., Messinger, J., Yachandra, V.K., Kern, J.F. and Yano, J. (2023). Evolutionary diversity of proton and water channels on the oxidizing side of photosystem II and their relevance to function. Photosynth Res. doi: 10.1007/s11120-023-01018-w.

Kozuch, J., Ataka, K. and Heberle, J. (2023). Surface-enhanced infrared absorption spectroscopy. Nat Rev Methods Primers, 3, 1: 70. doi: 10.1038/s43586-023-00253-8.

Majewski, M., Pérez, A., Thölke, P., Doerr, S., Charron, N.E., Giorgino, T., Husic, B.E., Clementi, C., Noé, F. and De Fabritiis, G. (2023). Machine learning coarse-grained potentials of protein thermodynamics. Nat Commun, 14, 1: 5739. doi: 10.1038/s41467-023-41343-1.

Morlock, S., Subramanian, S.K., Zouni, A. and Lisdat, F. (2023). Closing the green gap of photosystem I with synthetic fluorophores for enhanced photocurrent generation in photobiocathodes. Chem Sci. doi: 10.1039/D2SC05324A.

Saliminasab, M., Yamazaki, Y., Palmateer, A., Harris, A., Schubert, L., Langner, P., Heberle, J., Bondar, A.-N. and Brown, L.S. (2023). A Proteorhodopsin-Related Photosensor Expands the Repertoire of Structural Motifs Employed by Sensory Rhodopsins. J Phys Chem B, 127, 37: 7872-7886. doi: 10.1021/acs.jpcb.3c04032.

Schubert, L., Chen, J.-L., Fritz, T., Marxer, F., Langner, P., Hoffmann, K., Gamiz-Hernandez, A.P., Kaila, V.R.I., Schlesinger, R. and Heberle, J. (2023). Proton Release Reactions in the Inward H+ Pump NsXeR. J Phys Chem B. doi: 10.1021/acs.jpcb.3c04100.

Wolf, A., Volz-Rakebrand, P., Balke, J. and Alexiev, U. (2023). Diffusion Analysis of NAnoscopic Ensembles: A Tracking-Free Diffusivity Analysis for NAnoscopic Ensembles in Biological Samples and Nanotechnology. Small, 19, 16: 2206722. doi: 10.1002/smll.202206722.

Yang, W., Templeton, C., Rosenberger, D., Bittracher, A., Nüske, F., Noé, F. and Clementi, C. (2023). Slicing and Dicing: Optimal Coarse-Grained Representation to Preserve Molecular Kinetics. ACS Cent Sci. doi: 10.1021/acscentsci.2c01200.

Zaporozhets, I. and Clementi, C. (2023). Multibody Terms in Protein Coarse-Grained Models: A Top-Down Perspective. J Phys Chem B. doi: 10.1021/acs.jpcb.3c04493.